3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid

C9H5BrO3S — CID 84809916

IUPAC3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccc(O)cc2c1Br
InChIInChI=1S/C9H5BrO3S/c10-7-5-3-4(11)1-2-6(5)14-8(7)9(12)13/h1-3,11H,(H,12,13)
InChIKeyBGJYIPGQEQEGHQ-UHFFFAOYSA-N
MW273.11 g/mol
LogP3.07
Rot. Bonds1

About 3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid

3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid (PubChem CID 84809916) has the molecular formula C9H5BrO3S and a molecular weight of 273.11 g/mol. Its IUPAC name is 3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid
PubChem CID84809916
Molecular FormulaC9H5BrO3S
Molecular Weight273.11 g/mol
Exact Mass271.91
IUPAC Name3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccc(O)cc2c1Br
InChIInChI=1S/C9H5BrO3S/c10-7-5-3-4(11)1-2-6(5)14-8(7)9(12)13/h1-3,11H,(H,12,13)
InChIKeyBGJYIPGQEQEGHQ-UHFFFAOYSA-N
XLogP3.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid
CID 84744417
5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid
CID 130913412
3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
CID 168954925
5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
CID 71417901
7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid
CID 115007566
5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid
CID 84750985
3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954953
3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
CID 142205724
5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid
CID 130959828
3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid
CID 131096718
2-amino-2-(5-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115072967
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954805

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid (CID 84809916) is 3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccc(O)cc2c1Br.
What is the InChIKey of 3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is BGJYIPGQEQEGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO3S/c10-7-5-3-4(11)1-2-6(5)14-8(7)9(12)13/h1-3,11H,(H,12,13).
What are the key properties of 3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid?
3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 273.11 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 84809916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).