3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid

C10H7ClO2S — CID 815185

IUPAC3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2c(Cl)c(C(=O)O)sc2c1
InChIInChI=1S/C10H7ClO2S/c1-5-2-3-6-7(4-5)14-9(8(6)11)10(12)13/h2-4H,1H3,(H,12,13)
InChIKeyKWGVHWHFCFSQAZ-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.56
Rot. Bonds1

About 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid

3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 815185) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID815185
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2c(Cl)c(C(=O)O)sc2c1
InChIInChI=1S/C10H7ClO2S/c1-5-2-3-6-7(4-5)14-9(8(6)11)10(12)13/h2-4H,1H3,(H,12,13)
InChIKeyKWGVHWHFCFSQAZ-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-chloro-6-methyl-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 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid (CID 815185) is 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid is Cc1ccc2c(Cl)c(C(=O)O)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is KWGVHWHFCFSQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c1-5-2-3-6-7(4-5)14-9(8(6)11)10(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid?
3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 226.68 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 815185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).