3-bromo-4-methylthiophene-2-carboxylic acid

C6H5BrO2S — CID 819065

IUPAC3-bromo-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1Br
InChIInChI=1S/C6H5BrO2S/c1-3-2-10-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)
InChIKeyDQOPXMCMKCJDPJ-UHFFFAOYSA-N
MW221.07 g/mol
LogP2.52
Rot. Bonds1

About 3-bromo-4-methylthiophene-2-carboxylic acid

3-bromo-4-methylthiophene-2-carboxylic acid (PubChem CID 819065) has the molecular formula C6H5BrO2S and a molecular weight of 221.07 g/mol. Its IUPAC name is 3-bromo-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-methylthiophene-2-carboxylic acid
PubChem CID819065
Molecular FormulaC6H5BrO2S
Molecular Weight221.07 g/mol
Exact Mass219.92
IUPAC Name3-bromo-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1Br
InChIInChI=1S/C6H5BrO2S/c1-3-2-10-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)
InChIKeyDQOPXMCMKCJDPJ-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-4-methylthiophene-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

Related Compounds

3-Methyl-2-thenoic acid
CID 90269
3-Thiophenecarboxylic acid, 5-methyl-
CID 209069
4-Methylthiophene-2-carboxylic acid
CID 2794584
4-Bromo-2-thiophenecarboxylic Acid
CID 610409
3,4-Dibromothiophene-2-carboxylic acid
CID 625409
3-Bromothiophene-2-carboxylic acid
CID 2739688
4,5-Dimethylthiophene-3-carboxylic acid
CID 818943
3-Ethylthiophene-2-carboxylic acid
CID 12649938
3,4-Dimethylthiophene-2-carboxylic acid
CID 19961023
5-Bromo-4-methylthiophene-2-carboxylic acid
CID 21899459
4-Ethyl-5-methylthiophene-3-carboxylic acid
CID 3427251
3-Chloro-4-methylthiophene-2-carboxylic acid
CID 4616920

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-bromo-4-methylthiophene-2-carboxylic acid (CID 819065) is 3-bromo-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-bromo-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-bromo-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1Br.
What is the InChIKey of 3-bromo-4-methylthiophene-2-carboxylic acid?
The InChIKey is DQOPXMCMKCJDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2S/c1-3-2-10-5(4(3)7)6(8)9/h2H,1H3,(H,8,9).
What are the key properties of 3-bromo-4-methylthiophene-2-carboxylic acid?
3-bromo-4-methylthiophene-2-carboxylic acid has a molecular weight of 221.07 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 819065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).