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

C29H23Cl3N4O2S — CID 98367782

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

(4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98367782) has the molecular formula C29H23Cl3N4O2S and a molecular weight of 597.96 g/mol. Its IUPAC name is (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98367782
• Molecular Formula: C29H23Cl3N4O2S
• Molecular Weight: 597.96 g/mol
• Exact Mass: 596.06
• IUPAC Name: (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N1
• InChI: InChI=1S/C29H23Cl3N4O2S/c1-16-7-10-20(13-24(16)32)35-25(37)15-39-29-22(14-33)27(21-5-3-4-6-23(21)31)26(17(2)34-29)28(38)36-19-11-8-18(30)9-12-19/h3-13,27,34H,15H2,1-2H3,(H,35,37)(H,36,38)/t27-/m1/s1
• InChIKey: VLFFRXVRSFVFHR-HHHXNRCGSA-N
• XLogP: 7.66
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.96
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 98367782) is (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N1.

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

The InChIKey is VLFFRXVRSFVFHR-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H23Cl3N4O2S/c1-16-7-10-20(13-24(16)32)35-25(37)15-39-29-22(14-33)27(21-5-3-4-6-23(21)31)26(17(2)34-29)28(38)36-19-11-8-18(30)9-12-19/h3-13,27,34H,15H2,1-2H3,(H,35,37)(H,36,38)/t27-/m1/s1.

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

(4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 597.96 g/mol, XLogP of 7.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98367782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).