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

C29H24Cl2N4O3S — CID 98349557

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

(4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98349557) has the molecular formula C29H24Cl2N4O3S and a molecular weight of 579.51 g/mol. Its IUPAC name is (4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98349557
• Molecular Formula: C29H24Cl2N4O3S
• Molecular Weight: 579.51 g/mol
• Exact Mass: 578.09
• IUPAC Name: (4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: COc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)C(C(=O)Nc3ccc(Cl)cc3)=C(C)N2)cc1
• InChI: InChI=1S/C29H24Cl2N4O3S/c1-17-26(28(37)35-20-9-7-18(30)8-10-20)27(22-5-3-4-6-24(22)31)23(15-32)29(33-17)39-16-25(36)34-19-11-13-21(38-2)14-12-19/h3-14,27,33H,16H2,1-2H3,(H,34,36)(H,35,37)/t27-/m0/s1
• InChIKey: KVSISXRVNUCHTH-MHZLTWQESA-N
• XLogP: 6.71
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.51
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 98349557) is (4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide is COc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)C(C(=O)Nc3ccc(Cl)cc3)=C(C)N2)cc1.

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

The InChIKey is KVSISXRVNUCHTH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24Cl2N4O3S/c1-17-26(28(37)35-20-9-7-18(30)8-10-20)27(22-5-3-4-6-24(22)31)23(15-32)29(33-17)39-16-25(36)34-19-11-13-21(38-2)14-12-19/h3-14,27,33H,16H2,1-2H3,(H,34,36)(H,35,37)/t27-/m0/s1.

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

(4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 579.51 g/mol, XLogP of 6.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98349557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).