3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid

C14H12O3S — CID 11821344

IUPAC3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C14H12O3S/c1-8-9(2)18-13(14(16)17)11(8)12(15)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,16,17)
InChIKeyJRTOVHYTQMBGLM-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.29
Rot. Bonds3

About 3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid

3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid (PubChem CID 11821344) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid
PubChem CID11821344
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C14H12O3S/c1-8-9(2)18-13(14(16)17)11(8)12(15)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,16,17)
InChIKeyJRTOVHYTQMBGLM-UHFFFAOYSA-N
XLogP3.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid?
The IUPAC name of 3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid (CID 11821344) is 3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid?
The canonical SMILES for 3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)c(C(=O)c2ccccc2)c1C.
What is the InChIKey of 3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid?
The InChIKey is JRTOVHYTQMBGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-8-9(2)18-13(14(16)17)11(8)12(15)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,16,17).
What are the key properties of 3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid?
3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid is sourced from PubChem (CID 11821344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).