4-bromo-5-propan-2-ylthiophene-2-carboxylic acid

C8H9BrO2S — CID 83671396

IUPAC4-bromo-5-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1sc(C(=O)O)cc1Br
InChIInChI=1S/C8H9BrO2S/c1-4(2)7-5(9)3-6(12-7)8(10)11/h3-4H,1-2H3,(H,10,11)
InChIKeyAXDUZTIWAZEBJW-UHFFFAOYSA-N
MW249.13 g/mol
LogP3.33
Rot. Bonds2

About 4-bromo-5-propan-2-ylthiophene-2-carboxylic acid

4-bromo-5-propan-2-ylthiophene-2-carboxylic acid (PubChem CID 83671396) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 4-bromo-5-propan-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-propan-2-ylthiophene-2-carboxylic acid
PubChem CID83671396
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name4-bromo-5-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1sc(C(=O)O)cc1Br
InChIInChI=1S/C8H9BrO2S/c1-4(2)7-5(9)3-6(12-7)8(10)11/h3-4H,1-2H3,(H,10,11)
InChIKeyAXDUZTIWAZEBJW-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-5-propan-2-ylthiophene-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

2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid
CID 83844492
4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid
CID 97034609
5-acetyl-4-bromothiophene-2-carboxylic acid
CID 82383222
4-bromo-5-propylthiophene-2-carboxylic acid
CID 3843134
4-bromo-5-prop-2-enylthiophene-2-carboxylic acid
CID 10562414
5-(3-bromo-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid
CID 171859835
2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one
CID 80532508
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61136905
5-(2-methylpropanoyl)thiophene-2-carboxylic acid
CID 59462743
5-bromo-4-[propan-2-yl(propyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43269299
5-[(1S)-1-aminoethyl]thiophene-2-carboxylic acid
CID 92763509
5-[(1R)-1-aminoethyl]thiophene-2-carboxylic acid
CID 58418334

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-propan-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-5-propan-2-ylthiophene-2-carboxylic acid (CID 83671396) is 4-bromo-5-propan-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-propan-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-propan-2-ylthiophene-2-carboxylic acid is CC(C)c1sc(C(=O)O)cc1Br.
What is the InChIKey of 4-bromo-5-propan-2-ylthiophene-2-carboxylic acid?
The InChIKey is AXDUZTIWAZEBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-4(2)7-5(9)3-6(12-7)8(10)11/h3-4H,1-2H3,(H,10,11).
What are the key properties of 4-bromo-5-propan-2-ylthiophene-2-carboxylic acid?
4-bromo-5-propan-2-ylthiophene-2-carboxylic acid has a molecular weight of 249.13 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-propan-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 83671396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).