2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide

C35H32ClN5O4S — CID 99686338

About 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 99686338) has the molecular formula C35H32ClN5O4S and a molecular weight of 654.19 g/mol. Its IUPAC name is 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 99686338
• Molecular Formula: C35H32ClN5O4S
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.19
• IUPAC Name: 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1ccc(OC)c([C@H]2SCC(=O)N(CC(=O)NCc3cccnc3)c3c2c(-c2ccc(Cl)cc2)nn3-c2ccc(C)cc2)c1
• InChI: InChI=1S/C35H32ClN5O4S/c1-22-6-12-26(13-7-22)41-35-32(33(39-41)24-8-10-25(36)11-9-24)34(28-17-27(44-2)14-15-29(28)45-3)46-21-31(43)40(35)20-30(42)38-19-23-5-4-16-37-18-23/h4-18,34H,19-21H2,1-3H3,(H,38,42)/t34-/m1/s1
• InChIKey: JBEYARRMSKAZMO-UUWRZZSWSA-N
• XLogP: 6.40
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 99686338) is 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(OC)c([C@H]2SCC(=O)N(CC(=O)NCc3cccnc3)c3c2c(-c2ccc(Cl)cc2)nn3-c2ccc(C)cc2)c1.

What is the InChIKey of 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is JBEYARRMSKAZMO-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H32ClN5O4S/c1-22-6-12-26(13-7-22)41-35-32(33(39-41)24-8-10-25(36)11-9-24)34(28-17-27(44-2)14-15-29(28)45-3)46-21-31(43)40(35)20-30(42)38-19-23-5-4-16-37-18-23/h4-18,34H,19-21H2,1-3H3,(H,38,42)/t34-/m1/s1.

What are the key properties of 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 654.19 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 99686338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).