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

C26H20Cl2N4O3S — CID 4601220

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

6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 4601220) has the molecular formula C26H20Cl2N4O3S and a molecular weight of 539.44 g/mol. Its IUPAC name is 6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 4601220
• Molecular Formula: C26H20Cl2N4O3S
• Molecular Weight: 539.44 g/mol
• Exact Mass: 538.06
• IUPAC Name: 6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(Cl)cc2)N1
• InChI: InChI=1S/C26H20Cl2N4O3S/c1-15-23(25(34)32-19-10-6-17(28)7-11-19)24(21-3-2-12-35-21)20(13-29)26(30-15)36-14-22(33)31-18-8-4-16(27)5-9-18/h2-12,24,30H,14H2,1H3,(H,31,33)(H,32,34)
• InChIKey: WTJBSZUKZCTZRF-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 107.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 4601220) is 6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(Cl)cc2)N1.

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

The InChIKey is WTJBSZUKZCTZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O3S/c1-15-23(25(34)32-19-10-6-17(28)7-11-19)24(21-3-2-12-35-21)20(13-29)26(30-15)36-14-22(33)31-18-8-4-16(27)5-9-18/h2-12,24,30H,14H2,1H3,(H,31,33)(H,32,34).

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

6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 539.44 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 4601220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).