3-acetylthiophene-2-carboxylic acid

C7H6O3S — CID 818927

IUPAC3-acetylthiophene-2-carboxylic acid
SMILESCC(=O)c1ccsc1C(=O)O
InChIInChI=1S/C7H6O3S/c1-4(8)5-2-3-11-6(5)7(9)10/h2-3H,1H3,(H,9,10)
InChIKeyQQVIOEXFJFFVID-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.65
Rot. Bonds2

About 3-acetylthiophene-2-carboxylic acid

3-acetylthiophene-2-carboxylic acid (PubChem CID 818927) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is 3-acetylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-acetylthiophene-2-carboxylic acid
PubChem CID818927
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Name3-acetylthiophene-2-carboxylic acid
SMILESCC(=O)c1ccsc1C(=O)O
InChIInChI=1S/C7H6O3S/c1-4(8)5-2-3-11-6(5)7(9)10/h2-3H,1H3,(H,9,10)
InChIKeyQQVIOEXFJFFVID-UHFFFAOYSA-N
XLogP1.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-acetylthiophen-3-yl)ethanone
CID 69091147
3-(methylcarbamoyl)thiophene-2-carboxylic acid
CID 129267233
3-(1-ethoxyethenyl)thiophene-2-carboxylic acid
CID 151827123
3-boronothiophene-2-carboxylic acid
CID 45074560
1-(2-aminothiophen-3-yl)ethanone
CID 19908024
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
ethane;3-fluorothiophene-2-carboxylic acid
CID 142472741
methyl 2-acetylthiophene-3-carboxylate
CID 13447179
2-(2-acetylthiophen-3-yl)benzoic acid
CID 71161885
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-(hydroxyamino)thiophene-2-carboxylic acid
CID 87561622
3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane
CID 145106319

Frequently Asked Questions

What is the IUPAC name of 3-acetylthiophene-2-carboxylic acid?
The IUPAC name of 3-acetylthiophene-2-carboxylic acid (CID 818927) is 3-acetylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-acetylthiophene-2-carboxylic acid?
The canonical SMILES for 3-acetylthiophene-2-carboxylic acid is CC(=O)c1ccsc1C(=O)O.
What is the InChIKey of 3-acetylthiophene-2-carboxylic acid?
The InChIKey is QQVIOEXFJFFVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c1-4(8)5-2-3-11-6(5)7(9)10/h2-3H,1H3,(H,9,10).
What are the key properties of 3-acetylthiophene-2-carboxylic acid?
3-acetylthiophene-2-carboxylic acid has a molecular weight of 170.19 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylthiophene-2-carboxylic acid is sourced from PubChem (CID 818927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).