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

C14H14ClN3S — CID 79293233

IUPAC2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCCl)n2Cc1ccsc1
InChIInChI=1S/C14H14ClN3S/c1-10-3-6-16-14-13(10)17-12(2-5-15)18(14)8-11-4-7-19-9-11/h3-4,6-7,9H,2,5,8H2,1H3
InChIKeyXPXQBBPZKLBMGT-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.63
Rot. Bonds4

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

2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine (PubChem CID 79293233) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine
PubChem CID79293233
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCCl)n2Cc1ccsc1
InChIInChI=1S/C14H14ClN3S/c1-10-3-6-16-14-13(10)17-12(2-5-15)18(14)8-11-4-7-19-9-11/h3-4,6-7,9H,2,5,8H2,1H3
InChIKeyXPXQBBPZKLBMGT-UHFFFAOYSA-N
XLogP3.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.63
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-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine (CID 79293233) is 2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine is Cc1ccnc2c1nc(CCCl)n2Cc1ccsc1.
What is the InChIKey of 2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine?
The InChIKey is XPXQBBPZKLBMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-10-3-6-16-14-13(10)17-12(2-5-15)18(14)8-11-4-7-19-9-11/h3-4,6-7,9H,2,5,8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine has a molecular weight of 291.81 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-7-methyl-3-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 79293233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).