ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate

C14H18N2O2S — CID 2726270

IUPACethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nc(SC)c1C#N
InChIInChI=1S/C14H18N2O2S/c1-6-18-13(17)9-7-11(14(2,3)4)16-12(19-5)10(9)8-15/h7H,6H2,1-5H3
InChIKeyDCKVHMFDVYTFKT-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.15
Rot. Bonds3

About ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate

ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate (PubChem CID 2726270) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate
PubChem CID2726270
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nameethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nc(SC)c1C#N
InChIInChI=1S/C14H18N2O2S/c1-6-18-13(17)9-7-11(14(2,3)4)16-12(19-5)10(9)8-15/h7H,6H2,1-5H3
InChIKeyDCKVHMFDVYTFKT-UHFFFAOYSA-N
XLogP3.15
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-cyano-6-methyl-2-(methylthio)isonicotinate
CID 2726217
Ethyl 3-cyano-6-methyl-2-(methylsulfonyl)isonicotinate
CID 2726220
Ethyl 3-cyano-6-methyl-2-[(4-methylphenyl)thio]isonicotinate
CID 2743025
Ethyl 5-cyano-2-methyl-6-(methylsulfanyl)-4-phenylpyridine-3-carboxylate
CID 2332950
Ethyl 3-cyano-6-methyl-2-(prop-2-ynylthio)isonicotinate
CID 2726218
Ethyl 3-cyano-6-methyl-2-(phenylthio)isonicotinate
CID 2743024
Ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate
CID 2745170
Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate
CID 2726219
Acetic acid, 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]thio]-
CID 714279
3-Cyano-6-cyclopropyl-2-(methylsulfanyl)pyridine-4-carboxylic acid
CID 9361752
Propan-2-yl {[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}acetate
CID 2215584
Ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate
CID 3154877

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate (CID 2726270) is ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate is CCOC(=O)c1cc(C(C)(C)C)nc(SC)c1C#N.
What is the InChIKey of ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate?
The InChIKey is DCKVHMFDVYTFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-6-18-13(17)9-7-11(14(2,3)4)16-12(19-5)10(9)8-15/h7H,6H2,1-5H3.
What are the key properties of ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate?
ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate has a molecular weight of 278.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 2726270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).