4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid

C15H9ClN2O3S — CID 4764250

IUPAC4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(/N=N/c2sc3ccccc3c2O)c1
InChIInChI=1S/C15H9ClN2O3S/c16-10-6-5-8(15(20)21)7-11(10)17-18-14-13(19)9-3-1-2-4-12(9)22-14/h1-7,19H,(H,20,21)/b18-17+
InChIKeySLGZFQNZFXBDOD-ISLYRVAYSA-N
MW332.77 g/mol
LogP5.37
Rot. Bonds3

About 4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid

4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid (PubChem CID 4764250) has the molecular formula C15H9ClN2O3S and a molecular weight of 332.77 g/mol. Its IUPAC name is 4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid
PubChem CID4764250
Molecular FormulaC15H9ClN2O3S
Molecular Weight332.77 g/mol
Exact Mass332.00
IUPAC Name4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(/N=N/c2sc3ccccc3c2O)c1
InChIInChI=1S/C15H9ClN2O3S/c16-10-6-5-8(15(20)21)7-11(10)17-18-14-13(19)9-3-1-2-4-12(9)22-14/h1-7,19H,(H,20,21)/b18-17+
InChIKeySLGZFQNZFXBDOD-ISLYRVAYSA-N
XLogP5.37
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.77
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]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 4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid (CID 4764250) is 4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid is O=C(O)c1ccc(Cl)c(/N=N/c2sc3ccccc3c2O)c1.
What is the InChIKey of 4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid?
The InChIKey is SLGZFQNZFXBDOD-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H9ClN2O3S/c16-10-6-5-8(15(20)21)7-11(10)17-18-14-13(19)9-3-1-2-4-12(9)22-14/h1-7,19H,(H,20,21)/b18-17+.
What are the key properties of 4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid?
4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid has a molecular weight of 332.77 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid is sourced from PubChem (CID 4764250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).