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

C33H34N4O3S — CID 98439975

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

2-[(4S)-1,4-bis(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98439975) has the molecular formula C33H34N4O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is 2-[(4S)-1,4-bis(3-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)-1,4-bis(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98439975
• Molecular Formula: C33H34N4O3S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.24
• IUPAC Name: 2-[(4S)-1,4-bis(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1cccc([C@@H]2SCC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3c2c(-c2ccccc2)nn3-c2cccc(C)c2)c1
• InChI: InChI=1S/C33H34N4O3S/c1-22-9-6-13-25(17-22)32-30-31(24-11-4-3-5-12-24)35-37(26-14-7-10-23(2)18-26)33(30)36(29(39)21-41-32)20-28(38)34-19-27-15-8-16-40-27/h3-7,9-14,17-18,27,32H,8,15-16,19-21H2,1-2H3,(H,34,38)/t27-,32-/m0/s1
• InChIKey: KHSGATHHMCNQFW-UCGGBYDDSA-N
• XLogP: 5.62
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1,4-bis(3-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)-1,4-bis(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98439975) is 2-[(4S)-1,4-bis(3-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)-1,4-bis(3-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)-1,4-bis(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1cccc([C@@H]2SCC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3c2c(-c2ccccc2)nn3-c2cccc(C)c2)c1.

What is the InChIKey of 2-[(4S)-1,4-bis(3-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 KHSGATHHMCNQFW-UCGGBYDDSA-N. The full InChI is InChI=1S/C33H34N4O3S/c1-22-9-6-13-25(17-22)32-30-31(24-11-4-3-5-12-24)35-37(26-14-7-10-23(2)18-26)33(30)36(29(39)21-41-32)20-28(38)34-19-27-15-8-16-40-27/h3-7,9-14,17-18,27,32H,8,15-16,19-21H2,1-2H3,(H,34,38)/t27-,32-/m0/s1.

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

2-[(4S)-1,4-bis(3-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 566.73 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1,4-bis(3-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 98439975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).