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

C27H27N3O5S — CID 3818306

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

prop-2-enyl 5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3818306) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 3818306
• Molecular Formula: C27H27N3O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.17
• IUPAC Name: prop-2-enyl 5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C27H27N3O5S/c1-5-12-35-27(33)24-17(3)29-26(36-15-23(32)30-19-9-6-16(2)7-10-19)20(14-28)25(24)18-8-11-21(31)22(13-18)34-4/h5-11,13,25,29,31H,1,12,15H2,2-4H3,(H,30,32)
• InChIKey: AQGFLZTYRRRNOO-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 120.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of prop-2-enyl 5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 3818306) is prop-2-enyl 5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for prop-2-enyl 5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccc(O)c(OC)c1.

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

The InChIKey is AQGFLZTYRRRNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-5-12-35-27(33)24-17(3)29-26(36-15-23(32)30-19-9-6-16(2)7-10-19)20(14-28)25(24)18-8-11-21(31)22(13-18)34-4/h5-11,13,25,29,31H,1,12,15H2,2-4H3,(H,30,32).

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

prop-2-enyl 5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3818306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).