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

C26H21BrN4O2S2 — CID 91000240

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

2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide (PubChem CID 91000240) has the molecular formula C26H21BrN4O2S2 and a molecular weight of 565.52 g/mol. Its IUPAC name is 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide
• PubChem CID: 91000240
• Molecular Formula: C26H21BrN4O2S2
• Molecular Weight: 565.52 g/mol
• Exact Mass: 564.03
• IUPAC Name: 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccsc2)C(C#N)C(SCC(=O)Nc2ccc(Br)cc2)=N1
• InChI: InChI=1S/C26H21BrN4O2S2/c1-16-23(25(33)31-19-5-3-2-4-6-19)24(17-11-12-34-14-17)21(13-28)26(29-16)35-15-22(32)30-20-9-7-18(27)8-10-20/h2-12,14,21,24H,15H2,1H3,(H,30,32)(H,31,33)
• InChIKey: IUCMZMSQGVAIHC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 94.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide (CID 91000240) is 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide.

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

The canonical SMILES for 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccsc2)C(C#N)C(SCC(=O)Nc2ccc(Br)cc2)=N1.

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

The InChIKey is IUCMZMSQGVAIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O2S2/c1-16-23(25(33)31-19-5-3-2-4-6-19)24(17-11-12-34-14-17)21(13-28)26(29-16)35-15-22(32)30-20-9-7-18(27)8-10-20/h2-12,14,21,24H,15H2,1H3,(H,30,32)(H,31,33).

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

2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 565.52 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 91000240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).