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

C32H30ClFN4O3S — CID 98421536

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

2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98421536) has the molecular formula C32H30ClFN4O3S and a molecular weight of 605.14 g/mol. Its IUPAC name is 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98421536
• Molecular Formula: C32H30ClFN4O3S
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.17
• IUPAC Name: 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NC[C@@H]2CCCO2)C(=O)CS[C@H]3c2ccc(F)cc2)cc1
• InChI: InChI=1S/C32H30ClFN4O3S/c1-20-4-14-25(15-5-20)38-32-29(30(36-38)21-6-10-23(33)11-7-21)31(22-8-12-24(34)13-9-22)42-19-28(40)37(32)18-27(39)35-17-26-3-2-16-41-26/h4-15,26,31H,2-3,16-19H2,1H3,(H,35,39)/t26-,31-/m0/s1
• InChIKey: XGLSYKJKRLBTMY-HVNZXBJASA-N
• XLogP: 6.10
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98421536) is 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-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)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NC[C@@H]2CCCO2)C(=O)CS[C@H]3c2ccc(F)cc2)cc1.

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

The InChIKey is XGLSYKJKRLBTMY-HVNZXBJASA-N. The full InChI is InChI=1S/C32H30ClFN4O3S/c1-20-4-14-25(15-5-20)38-32-29(30(36-38)21-6-10-23(33)11-7-21)31(22-8-12-24(34)13-9-22)42-19-28(40)37(32)18-27(39)35-17-26-3-2-16-41-26/h4-15,26,31H,2-3,16-19H2,1H3,(H,35,39)/t26-,31-/m0/s1.

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

2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 605.14 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98421536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).