prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

C29H31N3O4S — CID 3733243

About prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3733243) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 3733243
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=C(C#N)C1c1ccc(OCC)cc1
• InChI: InChI=1S/C29H31N3O4S/c1-6-14-36-29(34)26-20(5)31-28(37-17-25(33)32-22-11-8-18(3)19(4)15-22)24(16-30)27(26)21-9-12-23(13-10-21)35-7-2/h6,8-13,15,27,31H,1,7,14,17H2,2-5H3,(H,32,33)
• InChIKey: QHIXXDPPQIOLCS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 3733243) is prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=C(C#N)C1c1ccc(OCC)cc1.

What is the InChIKey of prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is QHIXXDPPQIOLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-6-14-36-29(34)26-20(5)31-28(37-17-25(33)32-22-11-8-18(3)19(4)15-22)24(16-30)27(26)21-9-12-23(13-10-21)35-7-2/h6,8-13,15,27,31H,1,7,14,17H2,2-5H3,(H,32,33).

What are the key properties of prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?

prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3733243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).