5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid

C14H12N2O4S — CID 61406296

IUPAC5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1ccncc1)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C14H12N2O4S/c17-9-1-2-12(11(7-9)14(19)20)16-13(18)8-21-10-3-5-15-6-4-10/h1-7,17H,8H2,(H,16,18)(H,19,20)
InChIKeyDCILKXVWHCWEPO-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.22
Rot. Bonds5

About 5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid

5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid (PubChem CID 61406296) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid
PubChem CID61406296
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1ccncc1)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C14H12N2O4S/c17-9-1-2-12(11(7-9)14(19)20)16-13(18)8-21-10-3-5-15-6-4-10/h1-7,17H,8H2,(H,16,18)(H,19,20)
InChIKeyDCILKXVWHCWEPO-UHFFFAOYSA-N
XLogP2.22
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid (CID 61406296) is 5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid is O=C(CSc1ccncc1)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid?
The InChIKey is DCILKXVWHCWEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-9-1-2-12(11(7-9)14(19)20)16-13(18)8-21-10-3-5-15-6-4-10/h1-7,17H,8H2,(H,16,18)(H,19,20).
What are the key properties of 5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid?
5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid has a molecular weight of 304.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 61406296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).