2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine

C13H12ClN3S — CID 79293390

IUPAC2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(C(C)Cl)n2-c1ccsc1
InChIInChI=1S/C13H12ClN3S/c1-8-3-5-15-13-11(8)16-12(9(2)14)17(13)10-4-6-18-7-10/h3-7,9H,1-2H3
InChIKeyYMOXORGLRASEDB-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.09
Rot. Bonds2

About 2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine

2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine (PubChem CID 79293390) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine
PubChem CID79293390
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(C(C)Cl)n2-c1ccsc1
InChIInChI=1S/C13H12ClN3S/c1-8-3-5-15-13-11(8)16-12(9(2)14)17(13)10-4-6-18-7-10/h3-7,9H,1-2H3
InChIKeyYMOXORGLRASEDB-UHFFFAOYSA-N
XLogP4.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.09
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 2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine (CID 79293390) is 2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine is Cc1ccnc2c1nc(C(C)Cl)n2-c1ccsc1.
What is the InChIKey of 2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine?
The InChIKey is YMOXORGLRASEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-8-3-5-15-13-11(8)16-12(9(2)14)17(13)10-4-6-18-7-10/h3-7,9H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine?
2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine has a molecular weight of 277.78 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-7-methyl-3-thiophen-3-ylimidazo[4,5-b]pyridine is sourced from PubChem (CID 79293390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).