ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate

C11H12N2O2S — CID 2726217

IUPACethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(SC)c1C#N
InChIInChI=1S/C11H12N2O2S/c1-4-15-11(14)8-5-7(2)13-10(16-3)9(8)6-12/h5H,4H2,1-3H3
InChIKeyNNSMEMNLQGYZOB-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.16
Rot. Bonds3

About ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate

ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate (PubChem CID 2726217) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
PubChem CID2726217
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Nameethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(SC)c1C#N
InChIInChI=1S/C11H12N2O2S/c1-4-15-11(14)8-5-7(2)13-10(16-3)9(8)6-12/h5H,4H2,1-3H3
InChIKeyNNSMEMNLQGYZOB-UHFFFAOYSA-N
XLogP2.16
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-aminopiperidin-1-yl)-3-cyano-6-methylpyridine-4-carboxylate
CID 69361208
ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate
CID 2746311
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
2-hydroxyethyl 2-amino-3-cyano-6-methylpyridine-4-carboxylate
CID 659803
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate
CID 54004334
ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
CID 5120726
ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 2746312
ethyl 4-cyano-6-fluoropyridine-3-carboxylate
CID 130863255
ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
ethyl 2-chloro-3-cyano-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 121234334
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate (CID 2726217) is ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate is CCOC(=O)c1cc(C)nc(SC)c1C#N.
What is the InChIKey of ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate?
The InChIKey is NNSMEMNLQGYZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-4-15-11(14)8-5-7(2)13-10(16-3)9(8)6-12/h5H,4H2,1-3H3.
What are the key properties of ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate?
ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate has a molecular weight of 236.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 2726217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).