methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate

C14H16N2O4S — CID 134466850

IUPACmethyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate
SMILESCCOC(=O)C(C#N)c1cnc(C(=O)OC)c(SCC)c1
InChIInChI=1S/C14H16N2O4S/c1-4-20-13(17)10(7-15)9-6-11(21-5-2)12(16-8-9)14(18)19-3/h6,8,10H,4-5H2,1-3H3
InChIKeyNQDCWFSUJXKATD-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.15
Rot. Bonds6

About methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate

methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate (PubChem CID 134466850) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate
PubChem CID134466850
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate
SMILESCCOC(=O)C(C#N)c1cnc(C(=O)OC)c(SCC)c1
InChIInChI=1S/C14H16N2O4S/c1-4-20-13(17)10(7-15)9-6-11(21-5-2)12(16-8-9)14(18)19-3/h6,8,10H,4-5H2,1-3H3
InChIKeyNQDCWFSUJXKATD-UHFFFAOYSA-N
XLogP2.15
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate with MolForge

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Related Compounds

6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid
CID 122462154
ethyl 2-cyano-2-(6-methoxy-3-pyridinyl)acetate
CID 118104999
ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate
CID 178130219
ethyl 3-ethylsulfanyl-5-(methoxymethoxy)pyridine-2-carboxylate
CID 135319653
methyl 3-ethylsulfanyl-5-(1,2-oxazol-4-yl)pyridine-2-carboxylate
CID 170424255
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate
CID 104571398
methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 167506768
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
methyl 3-ethylsulfanyl-5-(1-isocyanocyclopropyl)pyridine-2-carboxylate
CID 170527181
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate?
The IUPAC name of methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate (CID 134466850) is methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate is CCOC(=O)C(C#N)c1cnc(C(=O)OC)c(SCC)c1.
What is the InChIKey of methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate?
The InChIKey is NQDCWFSUJXKATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-4-20-13(17)10(7-15)9-6-11(21-5-2)12(16-8-9)14(18)19-3/h6,8,10H,4-5H2,1-3H3.
What are the key properties of methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate?
methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate is sourced from PubChem (CID 134466850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).