5-acetyl-4-bromothiophene-2-carboxylic acid

C7H5BrO3S — CID 82383222

IUPAC5-acetyl-4-bromothiophene-2-carboxylic acid
SMILESCC(=O)c1sc(C(=O)O)cc1Br
InChIInChI=1S/C7H5BrO3S/c1-3(9)6-4(8)2-5(12-6)7(10)11/h2H,1H3,(H,10,11)
InChIKeyDPSOMJWTJDUILY-UHFFFAOYSA-N
MW249.08 g/mol
LogP2.41
Rot. Bonds2

About 5-acetyl-4-bromothiophene-2-carboxylic acid

5-acetyl-4-bromothiophene-2-carboxylic acid (PubChem CID 82383222) has the molecular formula C7H5BrO3S and a molecular weight of 249.08 g/mol. Its IUPAC name is 5-acetyl-4-bromothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-4-bromothiophene-2-carboxylic acid
PubChem CID82383222
Molecular FormulaC7H5BrO3S
Molecular Weight249.08 g/mol
Exact Mass247.91
IUPAC Name5-acetyl-4-bromothiophene-2-carboxylic acid
SMILESCC(=O)c1sc(C(=O)O)cc1Br
InChIInChI=1S/C7H5BrO3S/c1-3(9)6-4(8)2-5(12-6)7(10)11/h2H,1H3,(H,10,11)
InChIKeyDPSOMJWTJDUILY-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-bromothiophene-2-carboxylic acid?
The IUPAC name of 5-acetyl-4-bromothiophene-2-carboxylic acid (CID 82383222) is 5-acetyl-4-bromothiophene-2-carboxylic acid.
What is the SMILES notation for 5-acetyl-4-bromothiophene-2-carboxylic acid?
The canonical SMILES for 5-acetyl-4-bromothiophene-2-carboxylic acid is CC(=O)c1sc(C(=O)O)cc1Br.
What is the InChIKey of 5-acetyl-4-bromothiophene-2-carboxylic acid?
The InChIKey is DPSOMJWTJDUILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO3S/c1-3(9)6-4(8)2-5(12-6)7(10)11/h2H,1H3,(H,10,11).
What are the key properties of 5-acetyl-4-bromothiophene-2-carboxylic acid?
5-acetyl-4-bromothiophene-2-carboxylic acid has a molecular weight of 249.08 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-bromothiophene-2-carboxylic acid is sourced from PubChem (CID 82383222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).