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

C35H33N5O5S — CID 99669060

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

2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 99669060) has the molecular formula C35H33N5O5S and a molecular weight of 635.75 g/mol. Its IUPAC name is 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 99669060
• Molecular Formula: C35H33N5O5S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.22
• IUPAC Name: 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@H]3c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C35H33N5O5S/c1-43-27-15-13-26(14-16-27)40-35-32(33(38-40)23-9-5-4-6-10-23)34(24-12-17-28(44-2)29(19-24)45-3)46-22-31(42)39(35)21-30(41)37-20-25-11-7-8-18-36-25/h4-19,34H,20-22H2,1-3H3,(H,37,41)/t34-/m0/s1
• InChIKey: MTCYBEROFJUSQN-UMSFTDKQSA-N
• XLogP: 5.45
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 99669060) is 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccccn2)C(=O)CS[C@H]3c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is MTCYBEROFJUSQN-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H33N5O5S/c1-43-27-15-13-26(14-16-27)40-35-32(33(38-40)23-9-5-4-6-10-23)34(24-12-17-28(44-2)29(19-24)45-3)46-22-31(42)39(35)21-30(41)37-20-25-11-7-8-18-36-25/h4-19,34H,20-22H2,1-3H3,(H,37,41)/t34-/m0/s1.

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

2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 635.75 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 99669060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).