ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate

C10H10N2O2S — CID 54004334

IUPACethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(SC)c(C#N)c1
InChIInChI=1S/C10H10N2O2S/c1-3-14-10(13)8-4-7(5-11)9(15-2)12-6-8/h4,6H,3H2,1-2H3
InChIKeyKNTPUWHHNMODOA-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.85
Rot. Bonds3

About ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate

ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate (PubChem CID 54004334) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate
PubChem CID54004334
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Nameethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(SC)c(C#N)c1
InChIInChI=1S/C10H10N2O2S/c1-3-14-10(13)8-4-7(5-11)9(15-2)12-6-8/h4,6H,3H2,1-2H3
InChIKeyKNTPUWHHNMODOA-UHFFFAOYSA-N
XLogP1.85
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyano-6-fluoropyridine-3-carboxylate
CID 130863255
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
CID 2726217
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
ethyl 3-cyano-4,5-diiodobenzoate
CID 134643667
methyl 5-methyl-6-methylsulfanylpyridine-3-carboxylate
CID 102544528
ethyl 5-cyano-3-hydroxy-2-methylpyridine-4-carboxylate
CID 15599062
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 5,8-dioxoquinoline-3-carboxylate
CID 11053454

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate (CID 54004334) is ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate is CCOC(=O)c1cnc(SC)c(C#N)c1.
What is the InChIKey of ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate?
The InChIKey is KNTPUWHHNMODOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-3-14-10(13)8-4-7(5-11)9(15-2)12-6-8/h4,6H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate?
ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate has a molecular weight of 222.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 54004334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).