2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

C32H31ClN4O4S — CID 98441046

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

2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (PubChem CID 98441046) has the molecular formula C32H31ClN4O4S and a molecular weight of 603.14 g/mol. Its IUPAC name is 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
• PubChem CID: 98441046
• Molecular Formula: C32H31ClN4O4S
• Molecular Weight: 603.14 g/mol
• Exact Mass: 602.18
• IUPAC Name: 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
• SMILES: COc1ccc(OC)c([C@H]2SCC(=O)N(CC(=O)NC3CC3)c3c2c(-c2ccc(Cl)cc2)nn3-c2ccc(C)cc2)c1
• InChI: InChI=1S/C32H31ClN4O4S/c1-19-4-12-23(13-5-19)37-32-29(30(35-37)20-6-8-21(33)9-7-20)31(25-16-24(40-2)14-15-26(25)41-3)42-18-28(39)36(32)17-27(38)34-22-10-11-22/h4-9,12-16,22,31H,10-11,17-18H2,1-3H3,(H,34,38)/t31-/m1/s1
• InChIKey: NIVDQXWACKLXEW-WJOKGBTCSA-N
• XLogP: 5.97
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.14
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (CID 98441046) is 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.

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

The canonical SMILES for 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is COc1ccc(OC)c([C@H]2SCC(=O)N(CC(=O)NC3CC3)c3c2c(-c2ccc(Cl)cc2)nn3-c2ccc(C)cc2)c1.

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

The InChIKey is NIVDQXWACKLXEW-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H31ClN4O4S/c1-19-4-12-23(13-5-19)37-32-29(30(35-37)20-6-8-21(33)9-7-20)31(25-16-24(40-2)14-15-26(25)41-3)42-18-28(39)36(32)17-27(38)34-22-10-11-22/h4-9,12-16,22,31H,10-11,17-18H2,1-3H3,(H,34,38)/t31-/m1/s1.

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

2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide has a molecular weight of 603.14 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 98441046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).