methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate

C20H16ClN3O2S — CID 22388065

IUPACmethyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)nc(C)n2Cc1ccc(-c2cccs2)cc1Cl
InChIInChI=1S/C20H16ClN3O2S/c1-12-22-19-17(8-7-16(23-19)20(25)26-2)24(12)11-14-6-5-13(10-15(14)21)18-4-3-9-27-18/h3-10H,11H2,1-2H3
InChIKeyBMJDFRHESKKOJA-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.96
Rot. Bonds4

About methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate

methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 22388065) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
PubChem CID22388065
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Namemethyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)nc(C)n2Cc1ccc(-c2cccs2)cc1Cl
InChIInChI=1S/C20H16ClN3O2S/c1-12-22-19-17(8-7-16(23-19)20(25)26-2)24(12)11-14-6-5-13(10-15(14)21)18-4-3-9-27-18/h3-10H,11H2,1-2H3
InChIKeyBMJDFRHESKKOJA-UHFFFAOYSA-N
XLogP4.96
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate (CID 22388065) is methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2c(n1)nc(C)n2Cc1ccc(-c2cccs2)cc1Cl.
What is the InChIKey of methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is BMJDFRHESKKOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-12-22-19-17(8-7-16(23-19)20(25)26-2)24(12)11-14-6-5-13(10-15(14)21)18-4-3-9-27-18/h3-10H,11H2,1-2H3.
What are the key properties of methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 397.89 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-4-thiophen-2-ylphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 22388065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).