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

C34H36N4O5S — CID 98439958

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

2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98439958) has the molecular formula C34H36N4O5S and a molecular weight of 612.75 g/mol. Its IUPAC name is 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98439958
• Molecular Formula: C34H36N4O5S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.24
• IUPAC Name: 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc([C@@H]2SCC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C34H36N4O5S/c1-22-11-14-25(15-12-22)38-34-31(32(36-38)23-8-5-4-6-9-23)33(24-13-16-27(41-2)28(18-24)42-3)44-21-30(40)37(34)20-29(39)35-19-26-10-7-17-43-26/h4-6,8-9,11-16,18,26,33H,7,10,17,19-21H2,1-3H3,(H,35,39)/t26-,33-/m0/s1
• InChIKey: DIQYYNCRFQQRNY-UBOZLPQGSA-N
• XLogP: 5.33
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98439958) is 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccc([C@@H]2SCC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1OC.

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

The InChIKey is DIQYYNCRFQQRNY-UBOZLPQGSA-N. The full InChI is InChI=1S/C34H36N4O5S/c1-22-11-14-25(15-12-22)38-34-31(32(36-38)23-8-5-4-6-9-23)33(24-13-16-27(41-2)28(18-24)42-3)44-21-30(40)37(34)20-29(39)35-19-26-10-7-17-43-26/h4-6,8-9,11-16,18,26,33H,7,10,17,19-21H2,1-3H3,(H,35,39)/t26-,33-/m0/s1.

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

2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 612.75 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98439958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).