ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate

C16H14N2O2S — CID 2745169

IUPACethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SC)nc1-c1ccccc1
InChIInChI=1S/C16H14N2O2S/c1-3-20-16(19)13-9-12(10-17)15(21-2)18-14(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyVTQCUDKZSNSMTR-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.52
Rot. Bonds4

About ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate

ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate (PubChem CID 2745169) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate
PubChem CID2745169
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Nameethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SC)nc1-c1ccccc1
InChIInChI=1S/C16H14N2O2S/c1-3-20-16(19)13-9-12(10-17)15(21-2)18-14(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyVTQCUDKZSNSMTR-UHFFFAOYSA-N
XLogP3.52
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Mrs-1523
CID 3661570
Mrs1486
CID 9843120
Mrs1476
CID 9885773
Ethyl 3-cyano-6-methyl-2-[(4-methylphenyl)thio]isonicotinate
CID 2743025
4-[[3-Cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethylpyridin-2-yl]sulfanylmethyl]benzoic acid
CID 1086456
Ethyl 5-cyano-2-methyl-6-(methylsulfanyl)-4-phenylpyridine-3-carboxylate
CID 2332950
6-Ethyl-5-(2-fluoro-ethylsulfanylcarbonyl)-2-phenyl-4-propyl-nicotinic acid propyl ester
CID 9802080
Propyl 6-ethyl-2-phenyl-4-propyl-5-(2,2,2-trifluoroethylsulfanylcarbonyl)pyridine-3-carboxylate
CID 9803966
6-(2-Acetylsulfanyl-ethyl)-5-ethylsulfanylcarbonyl-2-phenyl-4-propyl-nicotinic acid ethyl ester
CID 9804259
4,6-Diethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicotinic acid 2-fluoro-ethyl ester
CID 9843325
4-(2-Acetylsulfanyl-ethyl)-6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicotinic acid propyl ester
CID 9847046
4,6-Diethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicotinic acid propyl ester
CID 9864945

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate (CID 2745169) is ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SC)nc1-c1ccccc1.
What is the InChIKey of ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate?
The InChIKey is VTQCUDKZSNSMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-3-20-16(19)13-9-12(10-17)15(21-2)18-14(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate?
ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate is sourced from PubChem (CID 2745169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).