6-bromo-1-benzothiophene-3-carboxylic acid

C9H5BrO2S — CID 18677996

IUPAC6-bromo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2cc(Br)ccc12
InChIInChI=1S/C9H5BrO2S/c10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h1-4H,(H,11,12)
InChIKeyZXMDECZLLPFSJO-UHFFFAOYSA-N
MW257.11 g/mol
LogP3.36
Rot. Bonds1

About 6-bromo-1-benzothiophene-3-carboxylic acid

6-bromo-1-benzothiophene-3-carboxylic acid (PubChem CID 18677996) has the molecular formula C9H5BrO2S and a molecular weight of 257.11 g/mol. Its IUPAC name is 6-bromo-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-benzothiophene-3-carboxylic acid
PubChem CID18677996
Molecular FormulaC9H5BrO2S
Molecular Weight257.11 g/mol
Exact Mass255.92
IUPAC Name6-bromo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2cc(Br)ccc12
InChIInChI=1S/C9H5BrO2S/c10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h1-4H,(H,11,12)
InChIKeyZXMDECZLLPFSJO-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 6-bromo-1-benzothiophene-3-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 6-bromo-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-bromo-1-benzothiophene-3-carboxylic acid (CID 18677996) is 6-bromo-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-benzothiophene-3-carboxylic acid is O=C(O)c1csc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-benzothiophene-3-carboxylic acid?
The InChIKey is ZXMDECZLLPFSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO2S/c10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h1-4H,(H,11,12).
What are the key properties of 6-bromo-1-benzothiophene-3-carboxylic acid?
6-bromo-1-benzothiophene-3-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 6-bromo-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 18677996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).