6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide

C31H32N4O3S2 — CID 5130770

About 6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide

6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 5130770) has the molecular formula C31H32N4O3S2 and a molecular weight of 572.76 g/mol. Its IUPAC name is 6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 5130770
• Molecular Formula: C31H32N4O3S2
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.19
• IUPAC Name: 6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• SMILES: CCCCOc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C(C(=O)Nc3ccccc3C)=C(C)N2)cc1
• InChI: InChI=1S/C31H32N4O3S2/c1-4-5-16-38-23-14-12-22(13-15-23)34-27(36)19-40-31-24(18-32)29(26-11-8-17-39-26)28(21(3)33-31)30(37)35-25-10-7-6-9-20(25)2/h6-15,17,29,33H,4-5,16,19H2,1-3H3,(H,34,36)(H,35,37)
• InChIKey: UVONIVQZBVBQJC-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 5130770) is 6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is CCCCOc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C(C(=O)Nc3ccccc3C)=C(C)N2)cc1.

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

The InChIKey is UVONIVQZBVBQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S2/c1-4-5-16-38-23-14-12-22(13-15-23)34-27(36)19-40-31-24(18-32)29(26-11-8-17-39-26)28(21(3)33-31)30(37)35-25-10-7-6-9-20(25)2/h6-15,17,29,33H,4-5,16,19H2,1-3H3,(H,34,36)(H,35,37).

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

6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 572.76 g/mol, XLogP of 6.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 5130770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).