(4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide

C31H30N4O2S — CID 51500396

About (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide

(4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 51500396) has the molecular formula C31H30N4O2S and a molecular weight of 522.67 g/mol. Its IUPAC name is (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 51500396
• Molecular Formula: C31H30N4O2S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.21
• IUPAC Name: (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1
• InChI: InChI=1S/C31H30N4O2S/c1-19-12-10-16-26(21(19)3)34-27(36)18-38-31-24(17-32)29(23-13-6-5-7-14-23)28(22(4)33-31)30(37)35-25-15-9-8-11-20(25)2/h5-16,29,33H,18H2,1-4H3,(H,34,36)(H,35,37)/t29-/m0/s1
• InChIKey: OOLNMNQXTPFRNW-LJAQVGFWSA-N
• XLogP: 6.32
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide (CID 51500396) is (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1.

What is the InChIKey of (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide?

The InChIKey is OOLNMNQXTPFRNW-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N4O2S/c1-19-12-10-16-26(21(19)3)34-27(36)18-38-31-24(17-32)29(23-13-6-5-7-14-23)28(22(4)33-31)30(37)35-25-15-9-8-11-20(25)2/h5-16,29,33H,18H2,1-4H3,(H,34,36)(H,35,37)/t29-/m0/s1.

What are the key properties of (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide?

(4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 51500396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).