2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid

C9H9N3O4S — CID 112582644

IUPAC2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
SMILESCS(=O)(=O)Cc1nc2nccc(C(=O)O)c2[nH]1
InChIInChI=1S/C9H9N3O4S/c1-17(15,16)4-6-11-7-5(9(13)14)2-3-10-8(7)12-6/h2-3H,4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyQPYKRRQZVNRBCQ-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.20
Rot. Bonds3

About 2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid

2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid (PubChem CID 112582644) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
PubChem CID112582644
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
SMILESCS(=O)(=O)Cc1nc2nccc(C(=O)O)c2[nH]1
InChIInChI=1S/C9H9N3O4S/c1-17(15,16)4-6-11-7-5(9(13)14)2-3-10-8(7)12-6/h2-3H,4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyQPYKRRQZVNRBCQ-UHFFFAOYSA-N
XLogP0.20
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid (CID 112582644) is 2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid is CS(=O)(=O)Cc1nc2nccc(C(=O)O)c2[nH]1.
What is the InChIKey of 2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
The InChIKey is QPYKRRQZVNRBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c1-17(15,16)4-6-11-7-5(9(13)14)2-3-10-8(7)12-6/h2-3H,4H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid has a molecular weight of 255.25 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 112582644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).