ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

C22H20N2O2S2 — CID 28869147

IUPACethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCSC1=C(C#N)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N1
InChIInChI=1S/C22H20N2O2S2/c1-3-12-28-21-16(14-23)18(17-11-8-13-27-17)19(22(25)26-4-2)20(24-21)15-9-6-5-7-10-15/h3,5-11,13,18,24H,1,4,12H2,2H3/t18-/m1/s1
InChIKeyNCCZVLJCSBHVTE-GOSISDBHSA-N
MW408.55 g/mol
LogP5.06
Rot. Bonds7

About ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28869147) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID28869147
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Nameethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCSC1=C(C#N)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N1
InChIInChI=1S/C22H20N2O2S2/c1-3-12-28-21-16(14-23)18(17-11-8-13-27-17)19(22(25)26-4-2)20(24-21)15-9-6-5-7-10-15/h3,5-11,13,18,24H,1,4,12H2,2H3/t18-/m1/s1
InChIKeyNCCZVLJCSBHVTE-GOSISDBHSA-N
XLogP5.06
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-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 (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869142
ethyl 5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbodithioate
CID 143885804
prop-2-enyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28593843
ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869139
prop-2-enyl (4S)-5-cyano-2-methyl-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559856
ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1005371
ethyl (4S)-5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 29020538
ethyl (4R)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1398520
ethyl (4S)-6-phenyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 685719
ethyl (4R)-6-phenyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 685718
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)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869112

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 28869147) is ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is C=CCSC1=C(C#N)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N1.
What is the InChIKey of ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is NCCZVLJCSBHVTE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-3-12-28-21-16(14-23)18(17-11-8-13-27-17)19(22(25)26-4-2)20(24-21)15-9-6-5-7-10-15/h3,5-11,13,18,24H,1,4,12H2,2H3/t18-/m1/s1.
What are the key properties of ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 408.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28869147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).