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

C28H22BrClN4O2S — CID 3968983

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

6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 3968983) has the molecular formula C28H22BrClN4O2S and a molecular weight of 593.93 g/mol. Its IUPAC name is 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 3968983
• Molecular Formula: C28H22BrClN4O2S
• Molecular Weight: 593.93 g/mol
• Exact Mass: 592.03
• IUPAC Name: 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1
• InChI: InChI=1S/C28H22BrClN4O2S/c1-17-25(27(36)34-22-13-9-20(30)10-14-22)26(18-5-3-2-4-6-18)23(15-31)28(32-17)37-16-24(35)33-21-11-7-19(29)8-12-21/h2-14,26,32H,16H2,1H3,(H,33,35)(H,34,36)
• InChIKey: NHKJFODQOHDBKG-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.93
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide (CID 3968983) is 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1.

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

The InChIKey is NHKJFODQOHDBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrClN4O2S/c1-17-25(27(36)34-22-13-9-20(30)10-14-22)26(18-5-3-2-4-6-18)23(15-31)28(32-17)37-16-24(35)33-21-11-7-19(29)8-12-21/h2-14,26,32H,16H2,1H3,(H,33,35)(H,34,36).

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

6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 593.93 g/mol, XLogP of 6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 3968983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).