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

C28H25ClN4O4S — CID 5132450

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

6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 5132450) has the molecular formula C28H25ClN4O4S and a molecular weight of 549.05 g/mol. Its IUPAC name is 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 5132450
• Molecular Formula: C28H25ClN4O4S
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.13
• IUPAC Name: 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)C1c1ccco1
• InChI: InChI=1S/C28H25ClN4O4S/c1-16-19(29)8-6-10-20(16)32-24(34)15-38-28-18(14-30)26(23-12-7-13-37-23)25(17(2)31-28)27(35)33-21-9-4-5-11-22(21)36-3/h4-13,26,31H,15H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: PGHYWTTXHRYNTJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 116.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 5132450) is 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)C1c1ccco1.

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

The InChIKey is PGHYWTTXHRYNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O4S/c1-16-19(29)8-6-10-20(16)32-24(34)15-38-28-18(14-30)26(23-12-7-13-37-23)25(17(2)31-28)27(35)33-21-9-4-5-11-22(21)36-3/h4-13,26,31H,15H2,1-3H3,(H,32,34)(H,33,35).

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

6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 549.05 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 5132450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).