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

C8H7BrO3S — CID 68522636

IUPAC5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid
SMILESCC(=O)c1sc(Br)c(C(=O)O)c1C
InChIInChI=1S/C8H7BrO3S/c1-3-5(8(11)12)7(9)13-6(3)4(2)10/h1-2H3,(H,11,12)
InChIKeyWCHAFIDUPSRWPS-UHFFFAOYSA-N
MW263.11 g/mol
LogP2.72
Rot. Bonds2

About 5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid

5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid (PubChem CID 68522636) has the molecular formula C8H7BrO3S and a molecular weight of 263.11 g/mol. Its IUPAC name is 5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid
PubChem CID68522636
Molecular FormulaC8H7BrO3S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Name5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid
SMILESCC(=O)c1sc(Br)c(C(=O)O)c1C
InChIInChI=1S/C8H7BrO3S/c1-3-5(8(11)12)7(9)13-6(3)4(2)10/h1-2H3,(H,11,12)
InChIKeyWCHAFIDUPSRWPS-UHFFFAOYSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid?
The IUPAC name of 5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid (CID 68522636) is 5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid?
The canonical SMILES for 5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid is CC(=O)c1sc(Br)c(C(=O)O)c1C.
What is the InChIKey of 5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid?
The InChIKey is WCHAFIDUPSRWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3S/c1-3-5(8(11)12)7(9)13-6(3)4(2)10/h1-2H3,(H,11,12).
What are the key properties of 5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid?
5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid has a molecular weight of 263.11 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-bromo-4-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 68522636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).