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

C29H28N4O3S2 — CID 91089636

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

3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide (PubChem CID 91089636) has the molecular formula C29H28N4O3S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
• PubChem CID: 91089636
• Molecular Formula: C29H28N4O3S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.16
• IUPAC Name: 3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
• SMILES: CCOc1ccc(NC(=O)CSC2=NC(C)=C(C(=O)Nc3ccccc3C)C(c3cccs3)C2C#N)cc1
• InChI: InChI=1S/C29H28N4O3S2/c1-4-36-21-13-11-20(12-14-21)32-25(34)17-38-29-22(16-30)27(24-10-7-15-37-24)26(19(3)31-29)28(35)33-23-9-6-5-8-18(23)2/h5-15,22,27H,4,17H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: BGTORAJWISLTHI-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 103.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide (CID 91089636) is 3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide.

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

The canonical SMILES for 3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide is CCOc1ccc(NC(=O)CSC2=NC(C)=C(C(=O)Nc3ccccc3C)C(c3cccs3)C2C#N)cc1.

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

The InChIKey is BGTORAJWISLTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S2/c1-4-36-21-13-11-20(12-14-21)32-25(34)17-38-29-22(16-30)27(24-10-7-15-37-24)26(19(3)31-29)28(35)33-23-9-6-5-8-18(23)2/h5-15,22,27H,4,17H2,1-3H3,(H,32,34)(H,33,35).

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

3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 91089636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).