3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine

C16H12ClN3S — CID 79278127

IUPAC3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCl)n2-c1ccc2sccc2c1
InChIInChI=1S/C16H12ClN3S/c1-10-4-6-18-16-15(10)19-14(9-17)20(16)12-2-3-13-11(8-12)5-7-21-13/h2-8H,9H2,1H3
InChIKeyWNWCLLHDFOQXCG-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.68
Rot. Bonds2

About 3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine

3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine (PubChem CID 79278127) has the molecular formula C16H12ClN3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine
PubChem CID79278127
Molecular FormulaC16H12ClN3S
Molecular Weight313.81 g/mol
Exact Mass313.04
IUPAC Name3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCl)n2-c1ccc2sccc2c1
InChIInChI=1S/C16H12ClN3S/c1-10-4-6-18-16-15(10)19-14(9-17)20(16)12-2-3-13-11(8-12)5-7-21-13/h2-8H,9H2,1H3
InChIKeyWNWCLLHDFOQXCG-UHFFFAOYSA-N
XLogP4.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
The IUPAC name of 3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine (CID 79278127) is 3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine is Cc1ccnc2c1nc(CCl)n2-c1ccc2sccc2c1.
What is the InChIKey of 3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
The InChIKey is WNWCLLHDFOQXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3S/c1-10-4-6-18-16-15(10)19-14(9-17)20(16)12-2-3-13-11(8-12)5-7-21-13/h2-8H,9H2,1H3.
What are the key properties of 3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine has a molecular weight of 313.81 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 79278127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).