2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

C13H15N3O2S — CID 83136569

IUPAC2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2nc(CC3CCSCC3)[nH]c2c1
InChIInChI=1S/C13H15N3O2S/c17-13(18)9-6-10-12(14-7-9)16-11(15-10)5-8-1-3-19-4-2-8/h6-8H,1-5H2,(H,17,18)(H,14,15,16)
InChIKeyKIRHCJRMGTVGOA-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.34
Rot. Bonds3

About 2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 83136569) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID83136569
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2nc(CC3CCSCC3)[nH]c2c1
InChIInChI=1S/C13H15N3O2S/c17-13(18)9-6-10-12(14-7-9)16-11(15-10)5-8-1-3-19-4-2-8/h6-8H,1-5H2,(H,17,18)(H,14,15,16)
InChIKeyKIRHCJRMGTVGOA-UHFFFAOYSA-N
XLogP2.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid (CID 83136569) is 2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid is O=C(O)c1cnc2nc(CC3CCSCC3)[nH]c2c1.
What is the InChIKey of 2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is KIRHCJRMGTVGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-13(18)9-6-10-12(14-7-9)16-11(15-10)5-8-1-3-19-4-2-8/h6-8H,1-5H2,(H,17,18)(H,14,15,16).
What are the key properties of 2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid?
2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 83136569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).