6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid

C11H7BrO5S — CID 23646652

IUPAC6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc(Br)ccc12
InChIInChI=1S/C11H7BrO5S/c12-5-1-2-6-7(3-5)18-10(11(15)16)9(6)17-4-8(13)14/h1-3H,4H2,(H,13,14)(H,15,16)
InChIKeyBYTPBGJAHNSPPO-UHFFFAOYSA-N
MW331.14 g/mol
LogP2.83
Rot. Bonds4

About 6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid

6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid (PubChem CID 23646652) has the molecular formula C11H7BrO5S and a molecular weight of 331.14 g/mol. Its IUPAC name is 6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
PubChem CID23646652
Molecular FormulaC11H7BrO5S
Molecular Weight331.14 g/mol
Exact Mass329.92
IUPAC Name6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc(Br)ccc12
InChIInChI=1S/C11H7BrO5S/c12-5-1-2-6-7(3-5)18-10(11(15)16)9(6)17-4-8(13)14/h1-3H,4H2,(H,13,14)(H,15,16)
InChIKeyBYTPBGJAHNSPPO-UHFFFAOYSA-N
XLogP2.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-bromo-3-(carboxymethoxy)-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 6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid (CID 23646652) is 6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The InChIKey is BYTPBGJAHNSPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO5S/c12-5-1-2-6-7(3-5)18-10(11(15)16)9(6)17-4-8(13)14/h1-3H,4H2,(H,13,14)(H,15,16).
What are the key properties of 6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid has a molecular weight of 331.14 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 23646652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).