ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate

C16H15ClN2O2S — CID 7736585

IUPACethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC(S)=C(C#N)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O2S/c1-3-21-16(20)13-9(2)19-15(22)12(8-18)14(13)10-5-4-6-11(17)7-10/h4-7,13-14,22H,3H2,1-2H3/t13?,14-/m0/s1
InChIKeyNLPMVXWGOYCAIE-KZUDCZAMSA-N
MW334.83 g/mol
LogP3.74
Rot. Bonds3

About ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate

ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 7736585) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
PubChem CID7736585
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Nameethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC(S)=C(C#N)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O2S/c1-3-21-16(20)13-9(2)19-15(22)12(8-18)14(13)10-5-4-6-11(17)7-10/h4-7,13-14,22H,3H2,1-2H3/t13?,14-/m0/s1
InChIKeyNLPMVXWGOYCAIE-KZUDCZAMSA-N
XLogP3.74
TPSA62.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
ethyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089370
prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
CID 7336573
[2-cyano-2-[(4R)-5-cyano-3-ethoxycarbonyl-2-methyl-4-phenyl-3,4-dihydropyridin-6-yl]ethenylidene]azanide
CID 7308437
ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91305632
propyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089129
ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91540393
ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968188
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
2-ethylsulfanylethyl (4R)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7388250
5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54462092
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate (CID 7736585) is ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate is CCOC(=O)C1C(C)=NC(S)=C(C#N)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is NLPMVXWGOYCAIE-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-3-21-16(20)13-9(2)19-15(22)12(8-18)14(13)10-5-4-6-11(17)7-10/h4-7,13-14,22H,3H2,1-2H3/t13?,14-/m0/s1.
What are the key properties of ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate?
ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 334.83 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 7736585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).