methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate

C16H14N2O2S — CID 1471668

IUPACmethyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C
InChIInChI=1S/C16H14N2O2S/c1-11-14(16(19)20-2)8-13(9-17)15(18-11)21-10-12-6-4-3-5-7-12/h3-8H,10H2,1-2H3
InChIKeyMKXZQZIJXDHYCZ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.34
Rot. Bonds4

About methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate

methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 1471668) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID1471668
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namemethyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C
InChIInChI=1S/C16H14N2O2S/c1-11-14(16(19)20-2)8-13(9-17)15(18-11)21-10-12-6-4-3-5-7-12/h3-8H,10H2,1-2H3
InChIKeyMKXZQZIJXDHYCZ-UHFFFAOYSA-N
XLogP3.34
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-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

Methyl 6-(benzylsulfanyl)nicotinate
CID 902001
Ethyl 3-cyano-6-methyl-2-(methylthio)isonicotinate
CID 2726217
Ethyl 3-cyano-6-methyl-2-[(4-methylphenyl)thio]isonicotinate
CID 2743025
Methyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
CID 660422
Ethyl 5-cyano-2-methyl-6-(methylsulfanyl)-4-phenylpyridine-3-carboxylate
CID 2332950
Ethyl 5-cyano-6-({2-[5-cyano-2-methyl-6-(methylsulfanyl)pyridin-3-yl]-2-oxoethyl}sulfanyl)-2-methylpyridine-3-carboxylate
CID 2325800
Ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate
CID 2560156
(4-Cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride
CID 11834407
Ethyl 3-cyano-6-methyl-2-(prop-2-ynylthio)isonicotinate
CID 2726218
5-Acetyl-2-(benzylsulfanyl)-6-methylnicotinonitrile
CID 563832
Ethyl 3-cyano-6-methyl-2-(phenylthio)isonicotinate
CID 2743024
Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate
CID 2745169

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate (CID 1471668) is methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate is COC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C.
What is the InChIKey of methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is MKXZQZIJXDHYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-11-14(16(19)20-2)8-13(9-17)15(18-11)21-10-12-6-4-3-5-7-12/h3-8H,10H2,1-2H3.
What are the key properties of methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 1471668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).