4-bromo-1-benzothiophene-2-carboxylic acid

C9H5BrO2S — CID 13466538

IUPAC4-bromo-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cccc2s1
InChIInChI=1S/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKeyLAYNZUFIYSYHIV-UHFFFAOYSA-N
MW257.11 g/mol
LogP3.36
Rot. Bonds1

About 4-bromo-1-benzothiophene-2-carboxylic acid

4-bromo-1-benzothiophene-2-carboxylic acid (PubChem CID 13466538) has the molecular formula C9H5BrO2S and a molecular weight of 257.11 g/mol. Its IUPAC name is 4-bromo-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-benzothiophene-2-carboxylic acid
PubChem CID13466538
Molecular FormulaC9H5BrO2S
Molecular Weight257.11 g/mol
Exact Mass255.92
IUPAC Name4-bromo-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cccc2s1
InChIInChI=1S/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKeyLAYNZUFIYSYHIV-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-1-benzothiophene-2-carboxylic acid (CID 13466538) is 4-bromo-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2c(Br)cccc2s1.
What is the InChIKey of 4-bromo-1-benzothiophene-2-carboxylic acid?
The InChIKey is LAYNZUFIYSYHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12).
What are the key properties of 4-bromo-1-benzothiophene-2-carboxylic acid?
4-bromo-1-benzothiophene-2-carboxylic acid has a molecular weight of 257.11 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 13466538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).