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

C12H13N3O2S — CID 112582636

IUPAC2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1ccnc2nc(C3CCCCS3)[nH]c12
InChIInChI=1S/C12H13N3O2S/c16-12(17)7-4-5-13-11-9(7)14-10(15-11)8-3-1-2-6-18-8/h4-5,8H,1-3,6H2,(H,16,17)(H,13,14,15)
InChIKeyYZPSENWCHRRGRD-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.61
Rot. Bonds2

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

2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid (PubChem CID 112582636) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
PubChem CID112582636
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1ccnc2nc(C3CCCCS3)[nH]c12
InChIInChI=1S/C12H13N3O2S/c16-12(17)7-4-5-13-11-9(7)14-10(15-11)8-3-1-2-6-18-8/h4-5,8H,1-3,6H2,(H,16,17)(H,13,14,15)
InChIKeyYZPSENWCHRRGRD-UHFFFAOYSA-N
XLogP2.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid (CID 112582636) is 2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid is O=C(O)c1ccnc2nc(C3CCCCS3)[nH]c12.
What is the InChIKey of 2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
The InChIKey is YZPSENWCHRRGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17)7-4-5-13-11-9(7)14-10(15-11)8-3-1-2-6-18-8/h4-5,8H,1-3,6H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 112582636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).