ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate

C17H16N2O2S — CID 2332950

IUPACethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)c(C#N)c1-c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-4-21-17(20)14-11(2)19-16(22-3)13(10-18)15(14)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
InChIKeyZLAATACEXYHLDY-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.83
Rot. Bonds4

About ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate (PubChem CID 2332950) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate
PubChem CID2332950
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Nameethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)c(C#N)c1-c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-4-21-17(20)14-11(2)19-16(22-3)13(10-18)15(14)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
InChIKeyZLAATACEXYHLDY-UHFFFAOYSA-N
XLogP3.83
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Mrs1476
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Ethyl 3-cyano-6-methyl-2-(methylthio)isonicotinate
CID 2726217
Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate
CID 2726270
Ethyl 3-cyano-6-methyl-2-[(4-methylphenyl)thio]isonicotinate
CID 2743025
4-[3-Cyano-5-(2-ethoxycarbonyl-ethyl)-4,6-dimethyl-pyridin-2-ylsulfanylmethyl]-benzoic acid
CID 1086456
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate (CID 2332950) is ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate is CCOC(=O)c1c(C)nc(SC)c(C#N)c1-c1ccccc1.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate?
The InChIKey is ZLAATACEXYHLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-4-21-17(20)14-11(2)19-16(22-3)13(10-18)15(14)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenylpyridine-3-carboxylate is sourced from PubChem (CID 2332950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).