ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate

C23H22N2O5S — CID 28869132

IUPACethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)[C@H](c2ccco2)C(C(=O)OCC)=C(c2ccccc2)N1
InChIInChI=1S/C23H22N2O5S/c1-3-28-18(26)14-31-22-16(13-24)19(17-11-8-12-30-17)20(23(27)29-4-2)21(25-22)15-9-6-5-7-10-15/h5-12,19,25H,3-4,14H2,1-2H3/t19-/m1/s1
InChIKeyIJYFNAXUBUQFOV-LJQANCHMSA-N
MW438.51 g/mol
LogP3.97
Rot. Bonds8

About ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28869132) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID28869132
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Nameethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)[C@H](c2ccco2)C(C(=O)OCC)=C(c2ccccc2)N1
InChIInChI=1S/C23H22N2O5S/c1-3-28-18(26)14-31-22-16(13-24)19(17-11-8-12-30-17)20(23(27)29-4-2)21(25-22)15-9-6-5-7-10-15/h5-12,19,25H,3-4,14H2,1-2H3/t19-/m1/s1
InChIKeyIJYFNAXUBUQFOV-LJQANCHMSA-N
XLogP3.97
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869120
ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28665859
ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1398322
ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4286201
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
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-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869139
ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869112
ethyl (4S)-5-cyano-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 2365916
ethyl 5-cyano-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 4645930
ethyl 2-[[(4R)-5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1134839
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869142

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 28869132) is ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)CSC1=C(C#N)[C@H](c2ccco2)C(C(=O)OCC)=C(c2ccccc2)N1.
What is the InChIKey of ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is IJYFNAXUBUQFOV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-3-28-18(26)14-31-22-16(13-24)19(17-11-8-12-30-17)20(23(27)29-4-2)21(25-22)15-9-6-5-7-10-15/h5-12,19,25H,3-4,14H2,1-2H3/t19-/m1/s1.
What are the key properties of ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28869132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).