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

C29H31N3O4S — CID 28660161

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

prop-2-enyl (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28660161) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is prop-2-enyl (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 28660161
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: prop-2-enyl (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cc(C)ccc2C)=C(C#N)[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C29H31N3O4S/c1-6-14-36-29(34)26-20(5)31-28(37-17-25(33)32-24-15-18(3)8-9-19(24)4)23(16-30)27(26)21-10-12-22(13-11-21)35-7-2/h6,8-13,15,27,31H,1,7,14,17H2,2-5H3,(H,32,33)/t27-/m0/s1
• InChIKey: HWHLDFDCCLZCIG-MHZLTWQESA-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 (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of prop-2-enyl (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 28660161) is prop-2-enyl (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for prop-2-enyl (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cc(C)ccc2C)=C(C#N)[C@@H]1c1ccc(OCC)cc1.

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

The InChIKey is HWHLDFDCCLZCIG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-6-14-36-29(34)26-20(5)31-28(37-17-25(33)32-24-15-18(3)8-9-19(24)4)23(16-30)27(26)21-10-12-22(13-11-21)35-7-2/h6,8-13,15,27,31H,1,7,14,17H2,2-5H3,(H,32,33)/t27-/m0/s1.

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

prop-2-enyl (4R)-5-cyano-6-[2-(2,5-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 (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28660161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).