ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate

C27H27ClN2O4S — CID 28665847

About ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28665847) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 28665847
• Molecular Formula: C27H27ClN2O4S
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.14
• IUPAC Name: ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCCCOC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(c2ccccc2)N1
• InChI: InChI=1S/C27H27ClN2O4S/c1-3-5-15-34-22(31)17-35-26-20(16-29)23(19-13-9-10-14-21(19)28)24(27(32)33-4-2)25(30-26)18-11-7-6-8-12-18/h6-14,23,30H,3-5,15,17H2,1-2H3/t23-/m0/s1
• InChIKey: XWXOKZZLNNKSON-QHCPKHFHSA-N
• XLogP: 5.81
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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 ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 28665847) is ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCCCOC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(c2ccccc2)N1.

What is the InChIKey of ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is XWXOKZZLNNKSON-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c1-3-5-15-34-22(31)17-35-26-20(16-29)23(19-13-9-10-14-21(19)28)24(27(32)33-4-2)25(30-26)18-11-7-6-8-12-18/h6-14,23,30H,3-5,15,17H2,1-2H3/t23-/m0/s1.

What are the key properties of ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate?

ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 511.04 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28665847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).