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

C15H10N2O3S — CID 870273

IUPAC3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2sc3ccccc3c2O)c1
InChIInChI=1S/C15H10N2O3S/c18-13-11-6-1-2-7-12(11)21-14(13)17-16-10-5-3-4-9(8-10)15(19)20/h1-8,18H,(H,19,20)/b17-16+
InChIKeyAEFHNJLPPOZKHW-WUKNDPDISA-N
MW298.32 g/mol
LogP4.72
Rot. Bonds3

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

3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid (PubChem CID 870273) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid
PubChem CID870273
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2sc3ccccc3c2O)c1
InChIInChI=1S/C15H10N2O3S/c18-13-11-6-1-2-7-12(11)21-14(13)17-16-10-5-3-4-9(8-10)15(19)20/h1-8,18H,(H,19,20)/b17-16+
InChIKeyAEFHNJLPPOZKHW-WUKNDPDISA-N
XLogP4.72
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 54.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid?
The IUPAC name of 3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid (CID 870273) is 3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid.
What is the SMILES notation for 3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid?
The canonical SMILES for 3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid is O=C(O)c1cccc(/N=N/c2sc3ccccc3c2O)c1.
What is the InChIKey of 3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid?
The InChIKey is AEFHNJLPPOZKHW-WUKNDPDISA-N. The full InChI is InChI=1S/C15H10N2O3S/c18-13-11-6-1-2-7-12(11)21-14(13)17-16-10-5-3-4-9(8-10)15(19)20/h1-8,18H,(H,19,20)/b17-16+.
What are the key properties of 3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid?
3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid has a molecular weight of 298.32 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid is sourced from PubChem (CID 870273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).