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'}

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Related Compounds

3-(ethoxymethyl)-2-(2-ethylsulfanylphenyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 86708201
methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate
CID 144690968
2-(2-ethyl-3-sulfanylphenyl)-3-methylimidazo[4,5-b]pyridine-6-carbaldehyde
CID 118035700
2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine
CID 118630242
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
2-(2-chlorophenyl)-N-ethyl-N,3-dimethylimidazo[4,5-b]pyridine-6-carboxamide
CID 70735389
2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline
CID 162611112
2-(2-fluorophenyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 67981840
2-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-methylimidazo[4,5-b]pyridine-6-thiol;2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridine-6-thiol
CID 160561559
2-(2-chlorophenyl)-N,3-dimethyl-N-propylimidazo[4,5-b]pyridine-6-carboxamide
CID 70725218
1-methyl-2-(2-methylsulfanylphenyl)benzimidazole
CID 19866681
1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
CID 137380193

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).