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

C27H27N3O6S — CID 28868864

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

prop-2-enyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28868864) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is prop-2-enyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 28868864
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: prop-2-enyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)[C@H]1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C27H27N3O6S/c1-5-12-36-27(33)24-16(2)29-26(37-15-23(32)30-18-7-9-19(34-3)10-8-18)20(14-28)25(24)17-6-11-21(31)22(13-17)35-4/h5-11,13,25,29,31H,1,12,15H2,2-4H3,(H,30,32)/t25-/m1/s1
• InChIKey: KOPRCLZGUQWVSR-RUZDIDTESA-N
• XLogP: 4.21
• TPSA: 129.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 28868864) is prop-2-enyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for prop-2-enyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)[C@H]1c1ccc(O)c(OC)c1.

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

The InChIKey is KOPRCLZGUQWVSR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-5-12-36-27(33)24-16(2)29-26(37-15-23(32)30-18-7-9-19(34-3)10-8-18)20(14-28)25(24)17-6-11-21(31)22(13-17)35-4/h5-11,13,25,29,31H,1,12,15H2,2-4H3,(H,30,32)/t25-/m1/s1.

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

prop-2-enyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28868864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).