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

C27H22Cl2N4O2S2 — CID 59319564

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

6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 59319564) has the molecular formula C27H22Cl2N4O2S2 and a molecular weight of 569.54 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 59319564
• Molecular Formula: C27H22Cl2N4O2S2
• Molecular Weight: 569.54 g/mol
• Exact Mass: 568.06
• IUPAC Name: 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N1
• InChI: InChI=1S/C27H22Cl2N4O2S2/c1-15-5-8-19(12-21(15)29)32-23(34)14-37-27-20(13-30)25(22-4-3-11-36-22)24(16(2)31-27)26(35)33-18-9-6-17(28)7-10-18/h3-12,25,31H,14H2,1-2H3,(H,32,34)(H,33,35)
• InChIKey: ITZHRMDKYCJLEJ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	7.07
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-N-(4-chlorophenyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 59319564) is 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N1.

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

The InChIKey is ITZHRMDKYCJLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O2S2/c1-15-5-8-19(12-21(15)29)32-23(34)14-37-27-20(13-30)25(22-4-3-11-36-22)24(16(2)31-27)26(35)33-18-9-6-17(28)7-10-18/h3-12,25,31H,14H2,1-2H3,(H,32,34)(H,33,35).

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

6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 569.54 g/mol, XLogP of 7.07, 7 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-N-(4-chlorophenyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 59319564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).