6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid

C13H9N3O2S — CID 62240073

IUPAC6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Sc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C13H9N3O2S/c17-12(18)10-6-3-7-11(14-10)19-13-15-8-4-1-2-5-9(8)16-13/h1-7H,(H,15,16)(H,17,18)
InChIKeyLIQUYSHFIJBXJU-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.81
Rot. Bonds3

About 6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid

6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid (PubChem CID 62240073) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid
PubChem CID62240073
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Sc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C13H9N3O2S/c17-12(18)10-6-3-7-11(14-10)19-13-15-8-4-1-2-5-9(8)16-13/h1-7H,(H,15,16)(H,17,18)
InChIKeyLIQUYSHFIJBXJU-UHFFFAOYSA-N
XLogP2.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 63586553
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CID 591299
6-thiocyanatopyridine-2-carboxylic acid
CID 4590638
3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid
CID 18758516
6-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
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2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
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1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid (CID 62240073) is 6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(Sc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid?
The InChIKey is LIQUYSHFIJBXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c17-12(18)10-6-3-7-11(14-10)19-13-15-8-4-1-2-5-9(8)16-13/h1-7H,(H,15,16)(H,17,18).
What are the key properties of 6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid?
6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid has a molecular weight of 271.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 62240073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).