5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid

C9H4BrClO2S — CID 130788899

IUPAC5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1c(Br)cc2ccsc2c1Cl
InChIInChI=1S/C9H4BrClO2S/c10-5-3-4-1-2-14-8(4)7(11)6(5)9(12)13/h1-3H,(H,12,13)
InChIKeyZQQZTTRJCWUDIS-UHFFFAOYSA-N
MW291.55 g/mol
LogP4.02
Rot. Bonds1

About 5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid

5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid (PubChem CID 130788899) has the molecular formula C9H4BrClO2S and a molecular weight of 291.55 g/mol. Its IUPAC name is 5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid
PubChem CID130788899
Molecular FormulaC9H4BrClO2S
Molecular Weight291.55 g/mol
Exact Mass289.88
IUPAC Name5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1c(Br)cc2ccsc2c1Cl
InChIInChI=1S/C9H4BrClO2S/c10-5-3-4-1-2-14-8(4)7(11)6(5)9(12)13/h1-3H,(H,12,13)
InChIKeyZQQZTTRJCWUDIS-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-bromo-7-chloro-1-benzothiophene-6-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 5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid (CID 130788899) is 5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid is O=C(O)c1c(Br)cc2ccsc2c1Cl.
What is the InChIKey of 5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid?
The InChIKey is ZQQZTTRJCWUDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClO2S/c10-5-3-4-1-2-14-8(4)7(11)6(5)9(12)13/h1-3H,(H,12,13).
What are the key properties of 5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid?
5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid has a molecular weight of 291.55 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 130788899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).