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

C30H27ClN4O2S — CID 98367989

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

(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98367989) has the molecular formula C30H27ClN4O2S and a molecular weight of 543.09 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98367989
• Molecular Formula: C30H27ClN4O2S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.15
• IUPAC Name: (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccc(C)c(C)c2)N1
• InChI: InChI=1S/C30H27ClN4O2S/c1-18-13-14-22(15-19(18)2)34-26(36)17-38-30-24(16-32)28(23-11-7-8-12-25(23)31)27(20(3)33-30)29(37)35-21-9-5-4-6-10-21/h4-15,28,33H,17H2,1-3H3,(H,34,36)(H,35,37)/t28-/m1/s1
• InChIKey: NUGCYCJTINLWSD-MUUNZHRXSA-N
• XLogP: 6.66
• 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	543.09
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 98367989) is (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccc(C)c(C)c2)N1.

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

The InChIKey is NUGCYCJTINLWSD-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H27ClN4O2S/c1-18-13-14-22(15-19(18)2)34-26(36)17-38-30-24(16-32)28(23-11-7-8-12-25(23)31)27(20(3)33-30)29(37)35-21-9-5-4-6-10-21/h4-15,28,33H,17H2,1-3H3,(H,34,36)(H,35,37)/t28-/m1/s1.

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

(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 543.09 g/mol, XLogP of 6.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98367989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).