2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine

C16H14N4S — CID 123759581

IUPAC2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine
SMILES[C-]#[N+]c1cnc2c(c1)nc(-c1ccccc1SCC)n2C
InChIInChI=1S/C16H14N4S/c1-4-21-14-8-6-5-7-12(14)15-19-13-9-11(17-2)10-18-16(13)20(15)3/h5-10H,4H2,1,3H3
InChIKeyPGBQWFFAPSZYRX-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.30
Rot. Bonds3

About 2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine

2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine (PubChem CID 123759581) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine
PubChem CID123759581
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine
SMILES[C-]#[N+]c1cnc2c(c1)nc(-c1ccccc1SCC)n2C
InChIInChI=1S/C16H14N4S/c1-4-21-14-8-6-5-7-12(14)15-19-13-9-11(17-2)10-18-16(13)20(15)3/h5-10H,4H2,1,3H3
InChIKeyPGBQWFFAPSZYRX-UHFFFAOYSA-N
XLogP4.30
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine 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 2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine (CID 123759581) is 2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine is [C-]#[N+]c1cnc2c(c1)nc(-c1ccccc1SCC)n2C.
What is the InChIKey of 2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine?
The InChIKey is PGBQWFFAPSZYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-4-21-14-8-6-5-7-12(14)15-19-13-9-11(17-2)10-18-16(13)20(15)3/h5-10H,4H2,1,3H3.
What are the key properties of 2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine?
2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine has a molecular weight of 294.38 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylphenyl)-6-isocyano-3-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 123759581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).