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ZINC Item

Suppliers, Protomers, & Similar Substances

13256510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[[(7R)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl]sulfanyl]acetyl]amino]te 2-[[2-[[(7R)-7-methyl-5,6,7,8-te…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.40	9.7	-104.34	1	8	-2	135	455.517	6	↓ MOL2 SDF SMILES Flexibase

13256511

Analogs

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Popular Name: 2-[[2-[[(7S)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl]sulfanyl]acetyl]amino]te 2-[[2-[[(7S)-7-methyl-5,6,7,8-te…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.40	9.83	-104.8	1	8	-2	135	455.517	6	↓ MOL2 SDF SMILES Flexibase

13256530

Analogs

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Popular Name: (E)-3-[4-[[2-[[(7R)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl]sulfanyl]acetyl]a (E)-3-[4-[[2-[[(7R)-7-methyl-5,6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.45	10.91	-59.4	1	6	-1	95	438.554	6	↓ MOL2 SDF SMILES Flexibase

13256531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-[[(7S)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl]sulfanyl]acetyl]a (E)-3-[4-[[2-[[(7S)-7-methyl-5,6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.45	11.04	-59.56	1	6	-1	95	438.554	6	↓ MOL2 SDF SMILES Flexibase

13416204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-ylsulfanyl)acetyl]amino]terephthalic 2-[[2-(5,6,7,8-tetrahydrobenzoth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	9.09	-104.75	1	8	-2	135	441.49	6	↓ MOL2 SDF SMILES Flexibase

13416234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-(5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-ylsulfanyl)acetyl]amino]phenyl]prop (E)-3-[4-[[2-(5,6,7,8-tetrahydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	10.31	-59.84	1	6	-1	95	424.527	6	↓ MOL2 SDF SMILES Flexibase

13416329

Analogs

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Popular Name: 2-[[2-[(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)sulfanyl]acetyl]amino]terepht 2-[[2-[(2-methyl-5,6,7,8-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	9.08	-105.18	1	8	-2	135	455.517	6	↓ MOL2 SDF SMILES Flexibase

13416359

Analogs

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Popular Name: (E)-3-[4-[[2-[(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)sulfanyl]acetyl]amino] (E)-3-[4-[[2-[(2-methyl-5,6,7,8-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	10.39	-60.4	1	6	-1	95	438.554	6	↓ MOL2 SDF SMILES Flexibase

947706

Analogs

6113637

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]acetamide N-(4-chlorophenyl)-2-[(2-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	-2.73	-11.47	1	4	0	54	403.96	4	↓ MOL2 SDF SMILES Flexibase

1375659

Analogs

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Popular Name: 2-[[(7S)-2-isopropyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]thio]-N-(2-metho 2-[[(7S)-2-isopropyl-7-methyl-5,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.63	10.76	-10.73	1	5	0	64	441.622	6	↓ MOL2 SDF SMILES Flexibase

1375660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(7R)-2-isopropyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]thio]-N-(2-metho 2-[[(7R)-2-isopropyl-7-methyl-5,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.63	10.7	-10.69	1	5	0	64	441.622	6	↓ MOL2 SDF SMILES Flexibase

1375663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-2-[[(7S)-2-isopropyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid N-(2,5-dimethoxyphenyl)-2-[[(7S)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.66	10.02	-13.24	1	6	0	73	471.648	7	↓ MOL2 SDF SMILES Flexibase

1375664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-2-[[(7R)-2-isopropyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid N-(2,5-dimethoxyphenyl)-2-[[(7R)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.66	9.97	-13.11	1	6	0	73	471.648	7	↓ MOL2 SDF SMILES Flexibase

1375667

Analogs

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Popular Name: N-(2,4-dimethoxyphenyl)-2-[[(7S)-2-isopropyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid N-(2,4-dimethoxyphenyl)-2-[[(7S)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.66	10.02	-11.37	1	6	0	73	471.648	7	↓ MOL2 SDF SMILES Flexibase

1375668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-2-[[(7R)-2-isopropyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid N-(2,4-dimethoxyphenyl)-2-[[(7R)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.66	10.02	-11.33	1	6	0	73	471.648	7	↓ MOL2 SDF SMILES Flexibase

1375673

Analogs

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Popular Name: N-(4-acetamidophenyl)-2-[[(7S)-2-isopropyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin N-(4-acetamidophenyl)-2-[[(7S)-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	10.23	-19.77	2	6	0	84	468.648	6	↓ MOL2 SDF SMILES Flexibase

1375674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-2-[[(7R)-2-isopropyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin N-(4-acetamidophenyl)-2-[[(7R)-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	10.11	-19.12	2	6	0	84	468.648	6	↓ MOL2 SDF SMILES Flexibase

1375699

Analogs

3441175

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin N-(5-chloro-2-methoxy-phenyl)-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.22	10.08	-11.47	1	5	0	64	448.013	5	↓ MOL2 SDF SMILES Flexibase

1375700

Analogs

3441175

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-[[(7R)-2,7-dimethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin N-(5-chloro-2-methoxy-phenyl)-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.22	9.98	-11.5	1	5	0	64	448.013	5	↓ MOL2 SDF SMILES Flexibase

1377451

Analogs

12640027

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Popular Name: 2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]-N-phenyl-acetamide 2-[(2-isopropyl-5,6,7,8-tetrahyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.14	-2.21	-11.39	1	4	0	54	397.569	5	↓ MOL2 SDF SMILES Flexibase

1377452

Analogs

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Popular Name: N-(4-acetylphenyl)-2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]acetam N-(4-acetylphenyl)-2-[(2-isoprop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.04	11.06	-17.48	1	5	0	72	439.606	6	↓ MOL2 SDF SMILES Flexibase

1377453

Analogs

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Popular Name: 2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]-N-(2-methoxyphenyl)aceta 2-[(2-isopropyl-5,6,7,8-tetrahyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.15	10.1	-11.15	1	5	0	64	427.595	6	↓ MOL2 SDF SMILES Flexibase

1377456

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]a N-(2,5-dimethoxyphenyl)-2-[(2-is…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.18	9.37	-13.5	1	6	0	73	457.621	7	↓ MOL2 SDF SMILES Flexibase

1377458

Analogs

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Popular Name: N-(3-acetylphenyl)-2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]acetam N-(3-acetylphenyl)-2-[(2-isoprop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.02	11.1	-19.27	1	5	0	72	439.606	6	↓ MOL2 SDF SMILES Flexibase

1377462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]a N-(2,4-dimethoxyphenyl)-2-[(2-is…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.18	9.45	-11.58	1	6	0	73	457.621	7	↓ MOL2 SDF SMILES Flexibase

1377468

Analogs

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Popular Name: N-(2-fluorophenyl)-2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]acetam N-(2-fluorophenyl)-2-[(2-isoprop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.26	-1.46	-10.29	1	4	0	54	415.559	5	↓ MOL2 SDF SMILES Flexibase

1378853

Analogs

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Popular Name: 2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]-N-(2-methoxy-5-methyl-ph 2-[(2-isopropyl-5,6,7,8-tetrahyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.58	10.76	-11.24	1	5	0	64	441.622	6	↓ MOL2 SDF SMILES Flexibase

1378864

Analogs

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Popular Name: N-[4-[[2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]acetyl]amino]pheny N-[4-[[2-[(2-isopropyl-5,6,7,8-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.20	10.44	-16.09	2	6	0	84	468.648	7	↓ MOL2 SDF SMILES Flexibase

1378866

Analogs

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Popular Name: 3-[[2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]acetyl]amino]benzoate 3-[[2-[(2-isopropyl-5,6,7,8-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.03	11.23	-64.82	1	6	-1	95	440.57	6	↓ MOL2 SDF SMILES Flexibase

1378867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[[2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]acetyl]amino]pheny N-[3-[[2-[(2-isopropyl-5,6,7,8-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.17	10.38	-16.12	2	6	0	84	468.648	7	↓ MOL2 SDF SMILES Flexibase

1378872

Analogs

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Popular Name: N-[5-[[2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]acetyl]amino]-2-me N-[5-[[2-[(2-isopropyl-5,6,7,8-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.58	11.28	-16.1	2	6	0	84	482.675	7	↓ MOL2 SDF SMILES Flexibase

1378873

Analogs

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Popular Name: N-(3-acetamidophenyl)-2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio]ace N-(3-acetamidophenyl)-2-[(2-isop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	9.61	-16.99	2	6	0	84	454.621	6	↓ MOL2 SDF SMILES Flexibase

1378875

Analogs

12640027

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Popular Name: N-(4-dimethylaminophenyl)-2-[(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)thio N-(4-dimethylaminophenyl)-2-[(2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.24	11.15	-12.38	1	5	0	58	440.638	6	↓ MOL2 SDF SMILES Flexibase

1783369

Analogs

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Popular Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(7S)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyri N-[2-chloro-5-(trifluoromethyl)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.97	0.17	-10.17	1	4	0	54	471.957	5	↓ MOL2 SDF SMILES Flexibase

1783371

Analogs

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Popular Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyri N-[2-chloro-5-(trifluoromethyl)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.97	0.09	-10.02	1	4	0	54	471.957	5	↓ MOL2 SDF SMILES Flexibase

1789784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(7S)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d (2S)-N-[2-chloro-5-(trifluoromet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.34	0.82	-9.61	1	4	0	54	485.984	5	↓ MOL2 SDF SMILES Flexibase

1789785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d (2S)-N-[2-chloro-5-(trifluoromet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.34	0.83	-9.73	1	4	0	54	485.984	5	↓ MOL2 SDF SMILES Flexibase

1789787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(7S)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d (2R)-N-[2-chloro-5-(trifluoromet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.34	0.7	-9.42	1	4	0	54	485.984	5	↓ MOL2 SDF SMILES Flexibase

1789788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d (2R)-N-[2-chloro-5-(trifluoromet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.34	0.81	-9.63	1	4	0	54	485.984	5	↓ MOL2 SDF SMILES Flexibase

1789795

Analogs

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Popular Name: BRD-A92563237-001-01-6 BRD-A92563237-001-01-6

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.86	0.34	-9.9	1	4	0	54	471.957	5	↓ MOL2 SDF SMILES Flexibase

1789796

Analogs

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Popular Name: BRD-A92563237-001-01-6 BRD-A92563237-001-01-6

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.86	0.46	-10.1	1	4	0	54	471.957	5	↓ MOL2 SDF SMILES Flexibase

1789813

Analogs

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Popular Name: BRD-A75739652-001-01-9 BRD-A75739652-001-01-9

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.17	-2.48	-10.5	1	4	0	54	448.411	4	↓ MOL2 SDF SMILES Flexibase

1789815

Analogs

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Popular Name: BRD-A75739652-001-01-9 BRD-A75739652-001-01-9

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.17	-2.6	-10.26	1	4	0	54	448.411	4	↓ MOL2 SDF SMILES Flexibase

1789817

Analogs

3436655

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Popular Name: (2S)-N-(5-chloro-2-methoxy-phenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidi (2S)-N-(5-chloro-2-methoxy-pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.50	-1.37	-10.59	1	5	0	64	448.013	5	↓ MOL2 SDF SMILES Flexibase

1789818

Analogs

3436655

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(5-chloro-2-methoxy-phenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidi (2S)-N-(5-chloro-2-methoxy-pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.50	-1.48	-10.43	1	5	0	64	448.013	5	↓ MOL2 SDF SMILES Flexibase

1789820

Analogs

3436655

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(5-chloro-2-methoxy-phenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidi (2R)-N-(5-chloro-2-methoxy-pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.50	-1.49	-10.57	1	5	0	64	448.013	5	↓ MOL2 SDF SMILES Flexibase

1789822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(5-chloro-2-methoxy-phenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidi (2R)-N-(5-chloro-2-methoxy-pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.50	-1.38	-10.62	1	5	0	64	448.013	5	↓ MOL2 SDF SMILES Flexibase

1789825

Analogs

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Popular Name: (2S)-N-(2,5-dichlorophenyl)-2-(5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-ylthio)propionamid (2S)-N-(2,5-dichlorophenyl)-2-(5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.64	-1.85	-9.1	1	4	0	54	438.405	4	↓ MOL2 SDF SMILES Flexibase

1789826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,5-dichlorophenyl)-2-(5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-ylthio)propionamid (2R)-N-(2,5-dichlorophenyl)-2-(5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.64	-1.96	-9.09	1	4	0	54	438.405	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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