ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate

C26H26N2O6S — CID 28869112

IUPACethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)OC)=C(C#N)[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C26H26N2O6S/c1-5-34-26(30)22-21(17-12-9-13-19(31-2)24(17)33-4)18(14-27)25(35-15-20(29)32-3)28-23(22)16-10-7-6-8-11-16/h6-13,21,28H,5,15H2,1-4H3/t21-/m1/s1
InChIKeyWUSWCUSENCIAER-OAQYLSRUSA-N
MW494.57 g/mol
LogP4.01
Rot. Bonds9

About ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28869112) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID28869112
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Nameethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)OC)=C(C#N)[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C26H26N2O6S/c1-5-34-26(30)22-21(17-12-9-13-19(31-2)24(17)33-4)18(14-27)25(35-15-20(29)32-3)28-23(22)16-10-7-6-8-11-16/h6-13,21,28H,5,15H2,1-4H3/t21-/m1/s1
InChIKeyWUSWCUSENCIAER-OAQYLSRUSA-N
XLogP4.01
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869139
ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28665847
ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869132
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98305223
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869142
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190856
ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190808
ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190846
ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190815
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98221052
ethyl (4S)-5-cyano-6-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-2-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 28869162
ethyl (4S)-5-cyano-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 2365916

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 28869112) is ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)OC)=C(C#N)[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WUSWCUSENCIAER-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-5-34-26(30)22-21(17-12-9-13-19(31-2)24(17)33-4)18(14-27)25(35-15-20(29)32-3)28-23(22)16-10-7-6-8-11-16/h6-13,21,28H,5,15H2,1-4H3/t21-/m1/s1.
What are the key properties of ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28869112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).