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

C30H26Cl2N4O3S — CID 23917701

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

6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 23917701) has the molecular formula C30H26Cl2N4O3S and a molecular weight of 593.54 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 23917701
• Molecular Formula: C30H26Cl2N4O3S
• Molecular Weight: 593.54 g/mol
• Exact Mass: 592.11
• IUPAC Name: 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)C1c1ccccc1Cl
• InChI: InChI=1S/C30H26Cl2N4O3S/c1-17-12-13-19(14-23(17)32)35-26(37)16-40-30-21(15-33)28(20-8-4-5-9-22(20)31)27(18(2)34-30)29(38)36-24-10-6-7-11-25(24)39-3/h4-14,28,34H,16H2,1-3H3,(H,35,37)(H,36,38)
• InChIKey: MGPFJTZGNSYUCU-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 23917701) is 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)C1c1ccccc1Cl.

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

The InChIKey is MGPFJTZGNSYUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N4O3S/c1-17-12-13-19(14-23(17)32)35-26(37)16-40-30-21(15-33)28(20-8-4-5-9-22(20)31)27(18(2)34-30)29(38)36-24-10-6-7-11-25(24)39-3/h4-14,28,34H,16H2,1-3H3,(H,35,37)(H,36,38).

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

6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 593.54 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 23917701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).