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

C33H33ClN4O3S — CID 71957102

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

2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 71957102) has the molecular formula C33H33ClN4O3S and a molecular weight of 601.17 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 71957102
• Molecular Formula: C33H33ClN4O3S
• Molecular Weight: 601.17 g/mol
• Exact Mass: 600.20
• IUPAC Name: 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NCC2CCCO2)C(=O)CSC3c2ccccc2C)cc1
• InChI: InChI=1S/C33H33ClN4O3S/c1-21-9-15-25(16-10-21)38-33-30(31(36-38)23-11-13-24(34)14-12-23)32(27-8-4-3-6-22(27)2)42-20-29(40)37(33)19-28(39)35-18-26-7-5-17-41-26/h3-4,6,8-16,26,32H,5,7,17-20H2,1-2H3,(H,35,39)
• InChIKey: IJXCAGIGIYAQAB-UHFFFAOYSA-N
• XLogP: 6.27
• 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	601.17
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 71957102) is 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NCC2CCCO2)C(=O)CSC3c2ccccc2C)cc1.

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

The InChIKey is IJXCAGIGIYAQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O3S/c1-21-9-15-25(16-10-21)38-33-30(31(36-38)23-11-13-24(34)14-12-23)32(27-8-4-3-6-22(27)2)42-20-29(40)37(33)19-28(39)35-18-26-7-5-17-41-26/h3-4,6,8-16,26,32H,5,7,17-20H2,1-2H3,(H,35,39).

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

2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 601.17 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 71957102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).