methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate

C14H11Cl2N3O2S — CID 22388041

IUPACmethyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)nc(C)n2Cc1cc(Cl)sc1Cl
InChIInChI=1S/C14H11Cl2N3O2S/c1-7-17-13-10(4-3-9(18-13)14(20)21-2)19(7)6-8-5-11(15)22-12(8)16/h3-5H,6H2,1-2H3
InChIKeyUKDZUYGMDTVTGE-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.94
Rot. Bonds3

About methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate

methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 22388041) has the molecular formula C14H11Cl2N3O2S and a molecular weight of 356.23 g/mol. Its IUPAC name is methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
PubChem CID22388041
Molecular FormulaC14H11Cl2N3O2S
Molecular Weight356.23 g/mol
Exact Mass354.99
IUPAC Namemethyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)nc(C)n2Cc1cc(Cl)sc1Cl
InChIInChI=1S/C14H11Cl2N3O2S/c1-7-17-13-10(4-3-9(18-13)14(20)21-2)19(7)6-8-5-11(15)22-12(8)16/h3-5H,6H2,1-2H3
InChIKeyUKDZUYGMDTVTGE-UHFFFAOYSA-N
XLogP3.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate (CID 22388041) is methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2c(n1)nc(C)n2Cc1cc(Cl)sc1Cl.
What is the InChIKey of methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is UKDZUYGMDTVTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O2S/c1-7-17-13-10(4-3-9(18-13)14(20)21-2)19(7)6-8-5-11(15)22-12(8)16/h3-5H,6H2,1-2H3.
What are the key properties of methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 356.23 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,5-dichlorothiophen-3-yl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 22388041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).