3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid

C12H10O5S — CID 23646658

IUPAC3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1cccc2c(OCC(=O)O)c(C(=O)O)sc12
InChIInChI=1S/C12H10O5S/c1-6-3-2-4-7-9(17-5-8(13)14)11(12(15)16)18-10(6)7/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyDMHHQWXLFUWNFB-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.37
Rot. Bonds4

About 3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid

3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 23646658) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID23646658
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1cccc2c(OCC(=O)O)c(C(=O)O)sc12
InChIInChI=1S/C12H10O5S/c1-6-3-2-4-7-9(17-5-8(13)14)11(12(15)16)18-10(6)7/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyDMHHQWXLFUWNFB-UHFFFAOYSA-N
XLogP2.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(carboxymethoxy)-7-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-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid (CID 23646658) is 3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid is Cc1cccc2c(OCC(=O)O)c(C(=O)O)sc12.
What is the InChIKey of 3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is DMHHQWXLFUWNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c1-6-3-2-4-7-9(17-5-8(13)14)11(12(15)16)18-10(6)7/h2-4H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid?
3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 266.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 23646658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).