ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate

C23H22N2O5S — CID 1398322

IUPACethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)OCc2ccccc2)=C(C#N)[C@@H]1c1ccco1
InChIInChI=1S/C23H22N2O5S/c1-3-28-23(27)20-15(2)25-22(17(12-24)21(20)18-10-7-11-29-18)31-14-19(26)30-13-16-8-5-4-6-9-16/h4-11,21,25H,3,13-14H2,1-2H3/t21-/m1/s1
InChIKeySLWMRERIVVOKDC-OAQYLSRUSA-N
MW438.51 g/mol
LogP4.02
Rot. Bonds8

About ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate

ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 1398322) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
PubChem CID1398322
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Nameethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)OCc2ccccc2)=C(C#N)[C@@H]1c1ccco1
InChIInChI=1S/C23H22N2O5S/c1-3-28-23(27)20-15(2)25-22(17(12-24)21(20)18-10-7-11-29-18)31-14-19(26)30-13-16-8-5-4-6-9-16/h4-11,21,25H,3,13-14H2,1-2H3/t21-/m1/s1
InChIKeySLWMRERIVVOKDC-OAQYLSRUSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 51447643
ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869132
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1314748
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)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869120
prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28558556
ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28665859
2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 3841151
prop-2-enyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 4051946
ethyl 4-[[(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
CID 98232731
methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 3142415

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 1398322) is ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(SCC(=O)OCc2ccccc2)=C(C#N)[C@@H]1c1ccco1.
What is the InChIKey of ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is SLWMRERIVVOKDC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-3-28-23(27)20-15(2)25-22(17(12-24)21(20)18-10-7-11-29-18)31-14-19(26)30-13-16-8-5-4-6-9-16/h4-11,21,25H,3,13-14H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 4.02, 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-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 1398322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).