ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate

C12H11N3O2S — CID 2385885

IUPACethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC#N)nc1C
InChIInChI=1S/C12H11N3O2S/c1-3-17-12(16)10-6-9(7-14)11(15-8(10)2)18-5-4-13/h6H,3,5H2,1-2H3
InChIKeyDKOHGUJUCHQWOI-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.05
Rot. Bonds4

About ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate

ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate (PubChem CID 2385885) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
PubChem CID2385885
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Nameethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC#N)nc1C
InChIInChI=1S/C12H11N3O2S/c1-3-17-12(16)10-6-9(7-14)11(15-8(10)2)18-5-4-13/h6H,3,5H2,1-2H3
InChIKeyDKOHGUJUCHQWOI-UHFFFAOYSA-N
XLogP2.05
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 17410405
ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate
CID 8602768
ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate
CID 24667586
ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
CID 3396473
ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate
CID 30824470
ethyl 5-cyano-2-methyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8935272
ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
CID 123633376
ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 18194716
ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 16611667
ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 24597686
ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 27724312
ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 16556726

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate (CID 2385885) is ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCC#N)nc1C.
What is the InChIKey of ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate?
The InChIKey is DKOHGUJUCHQWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-3-17-12(16)10-6-9(7-14)11(15-8(10)2)18-5-4-13/h6H,3,5H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate has a molecular weight of 261.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 2385885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).