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

C28H26N4O2S2 — CID 91117925

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

3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide (PubChem CID 91117925) has the molecular formula C28H26N4O2S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is 3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide
• PubChem CID: 91117925
• Molecular Formula: C28H26N4O2S2
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.15
• IUPAC Name: 3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide
• SMILES: CCc1cccc(NC(=O)CSC2=NC(C)=C(C(=O)Nc3ccccc3)C(c3ccsc3)C2C#N)c1
• InChI: InChI=1S/C28H26N4O2S2/c1-3-19-8-7-11-22(14-19)31-24(33)17-36-28-23(15-29)26(20-12-13-35-16-20)25(18(2)30-28)27(34)32-21-9-5-4-6-10-21/h4-14,16,23,26H,3,17H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: XIVGHYHHEKSMLK-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 94.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide (CID 91117925) is 3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide.

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

The canonical SMILES for 3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide is CCc1cccc(NC(=O)CSC2=NC(C)=C(C(=O)Nc3ccccc3)C(c3ccsc3)C2C#N)c1.

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

The InChIKey is XIVGHYHHEKSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S2/c1-3-19-8-7-11-22(14-19)31-24(33)17-36-28-23(15-29)26(20-12-13-35-16-20)25(18(2)30-28)27(34)32-21-9-5-4-6-10-21/h4-14,16,23,26H,3,17H2,1-2H3,(H,31,33)(H,32,34).

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

3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 514.68 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 91117925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).