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

C29H24Cl2N4O2S — CID 98367863

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

(4S)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98367863) has the molecular formula C29H24Cl2N4O2S and a molecular weight of 563.51 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98367863
• Molecular Formula: C29H24Cl2N4O2S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 562.10
• IUPAC Name: (4S)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccc(C)cc2)N1
• InChI: InChI=1S/C29H24Cl2N4O2S/c1-17-7-11-20(12-8-17)34-25(36)16-38-29-23(15-32)27(22-5-3-4-6-24(22)31)26(18(2)33-29)28(37)35-21-13-9-19(30)10-14-21/h3-14,27,33H,16H2,1-2H3,(H,34,36)(H,35,37)/t27-/m1/s1
• InChIKey: WLUINVMKHNVPKQ-HHHXNRCGSA-N
• XLogP: 7.01
• 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	563.51
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide (CID 98367863) is (4S)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide.

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

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

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

The InChIKey is WLUINVMKHNVPKQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H24Cl2N4O2S/c1-17-7-11-20(12-8-17)34-25(36)16-38-29-23(15-32)27(22-5-3-4-6-24(22)31)26(18(2)33-29)28(37)35-21-13-9-19(30)10-14-21/h3-14,27,33H,16H2,1-2H3,(H,34,36)(H,35,37)/t27-/m1/s1.

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

(4S)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 563.51 g/mol, XLogP of 7.01, 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)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98367863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).