1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid

C14H13N3O2S — CID 174822852

IUPAC1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1ccccc1.c1cnc2nc[nH]c2c1
InChIInChI=1S/C8H8O2S.C6H5N3/c9-8(10)7(11)6-4-2-1-3-5-6;1-2-5-6(7-3-1)9-4-8-5/h1-5,7,11H,(H,9,10);1-4H,(H,7,8,9)
InChIKeyQVIIYRNFOITSQT-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.70
Rot. Bonds2

About 1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid

1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid (PubChem CID 174822852) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid.

Molecular Properties

Compound Name1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid
PubChem CID174822852
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1ccccc1.c1cnc2nc[nH]c2c1
InChIInChI=1S/C8H8O2S.C6H5N3/c9-8(10)7(11)6-4-2-1-3-5-6;1-2-5-6(7-3-1)9-4-8-5/h1-5,7,11H,(H,9,10);1-4H,(H,7,8,9)
InChIKeyQVIIYRNFOITSQT-UHFFFAOYSA-N
XLogP2.70
TPSA78.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid?
The IUPAC name of 1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid (CID 174822852) is 1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid.
What is the SMILES notation for 1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid?
The canonical SMILES for 1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid is O=C(O)C(S)c1ccccc1.c1cnc2nc[nH]c2c1.
What is the InChIKey of 1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid?
The InChIKey is QVIIYRNFOITSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S.C6H5N3/c9-8(10)7(11)6-4-2-1-3-5-6;1-2-5-6(7-3-1)9-4-8-5/h1-5,7,11H,(H,9,10);1-4H,(H,7,8,9).
What are the key properties of 1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid?
1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid has a molecular weight of 287.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazo[4,5-b]pyridine;2-phenyl-2-sulfanylacetic acid is sourced from PubChem (CID 174822852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).