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

C28H23BrN4O2S — CID 5112768

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

6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 5112768) has the molecular formula C28H23BrN4O2S and a molecular weight of 559.49 g/mol. Its IUPAC name is 6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 5112768
• Molecular Formula: C28H23BrN4O2S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.07
• IUPAC Name: 6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)C(C#N)=C(SCC(=O)Nc2cccc(Br)c2)N1
• InChI: InChI=1S/C28H23BrN4O2S/c1-18-25(27(35)33-21-12-6-3-7-13-21)26(19-9-4-2-5-10-19)23(16-30)28(31-18)36-17-24(34)32-22-14-8-11-20(29)15-22/h2-15,26,31H,17H2,1H3,(H,32,34)(H,33,35)
• InChIKey: PNXDSAOMUNXHDQ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide (CID 5112768) is 6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)C(C#N)=C(SCC(=O)Nc2cccc(Br)c2)N1.

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

The InChIKey is PNXDSAOMUNXHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN4O2S/c1-18-25(27(35)33-21-12-6-3-7-13-21)26(19-9-4-2-5-10-19)23(16-30)28(31-18)36-17-24(34)32-22-14-8-11-20(29)15-22/h2-15,26,31H,17H2,1H3,(H,32,34)(H,33,35).

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

6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 559.49 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 5112768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).