(4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C31H32N2O4S — CID 28925181

About (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 28925181) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 28925181
• Molecular Formula: C31H32N2O4S
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.21
• IUPAC Name: (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(C)s2)cc1OC
• InChI: InChI=1S/C31H32N2O4S/c1-17-8-6-7-9-22(17)33-31(35)28-19(3)32-23-14-21(20-11-12-25(36-4)26(16-20)37-5)15-24(34)29(23)30(28)27-13-10-18(2)38-27/h6-13,16,21,30,32H,14-15H2,1-5H3,(H,33,35)/t21-,30+/m0/s1
• InChIKey: BDHVEPWHTQRKKY-URAOTHONSA-N
• XLogP: 6.38
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 28925181) is (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(C)s2)cc1OC.

What is the InChIKey of (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is BDHVEPWHTQRKKY-URAOTHONSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-17-8-6-7-9-22(17)33-31(35)28-19(3)32-23-14-21(20-11-12-25(36-4)26(16-20)37-5)15-24(34)29(23)30(28)27-13-10-18(2)38-27/h6-13,16,21,30,32H,14-15H2,1-5H3,(H,33,35)/t21-,30+/m0/s1.

What are the key properties of (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 528.67 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 28925181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).