ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate

C22H19FN2O3S2 — CID 29093597

IUPACethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)c2cccs2)=C(C#N)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O3S2/c1-3-28-22(27)19-13(2)25-21(30-12-17(26)18-5-4-10-29-18)16(11-24)20(19)14-6-8-15(23)9-7-14/h4-10,20,25H,3,12H2,1-2H3/t20-/m0/s1
InChIKeyCWKGENYWVHLKTM-FQEVSTJZSA-N
MW442.54 g/mol
LogP4.76
Rot. Bonds7

About ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate

ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 29093597) has the molecular formula C22H19FN2O3S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
PubChem CID29093597
Molecular FormulaC22H19FN2O3S2
Molecular Weight442.54 g/mol
Exact Mass442.08
IUPAC Nameethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)c2cccs2)=C(C#N)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O3S2/c1-3-28-22(27)19-13(2)25-21(30-12-17(26)18-5-4-10-29-18)16(11-24)20(19)14-6-8-15(23)9-7-14/h4-10,20,25H,3,12H2,1-2H3/t20-/m0/s1
InChIKeyCWKGENYWVHLKTM-FQEVSTJZSA-N
XLogP4.76
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1005371
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
ethyl (4R)-5-cyano-4-(4-methoxycarbonylphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1003309
ethyl (4S)-5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 29020538
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
prop-2-enyl (4S)-5-cyano-2-methyl-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559856
ethyl 5-cyano-2-methyl-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 658126
(4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1133750
(4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide
CID 51452524
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1357924
methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 15256421

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 29093597) is ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(SCC(=O)c2cccs2)=C(C#N)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is CWKGENYWVHLKTM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19FN2O3S2/c1-3-28-22(27)19-13(2)25-21(30-12-17(26)18-5-4-10-29-18)16(11-24)20(19)14-6-8-15(23)9-7-14/h4-10,20,25H,3,12H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 29093597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).