(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

C15H12N2O2S — CID 2379490

IUPAC(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C15H12N2O2S/c1-20-14-13(3-2-8-17-14)15(18)19-10-12-6-4-11(9-16)5-7-12/h2-8H,10H2,1H3
InChIKeyWLHYLOCAUPRATP-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.03
Rot. Bonds4

About (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2379490) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2379490
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C15H12N2O2S/c1-20-14-13(3-2-8-17-14)15(18)19-10-12-6-4-11(9-16)5-7-12/h2-8H,10H2,1H3
InChIKeyWLHYLOCAUPRATP-UHFFFAOYSA-N
XLogP3.03
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-cyanophenyl)methyl 2-methylsulfanylpyridine-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

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 2379490) is (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is WLHYLOCAUPRATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-20-14-13(3-2-8-17-14)15(18)19-10-12-6-4-11(9-16)5-7-12/h2-8H,10H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2379490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).