5-benzoylthiophene-2-carboxylic acid

C12H8O3S — CID 10823458

IUPAC5-benzoylthiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2ccccc2)s1
InChIInChI=1S/C12H8O3S/c13-11(8-4-2-1-3-5-8)9-6-7-10(16-9)12(14)15/h1-7H,(H,14,15)
InChIKeyHCJJWNVRPKKEDM-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.68
Rot. Bonds3

About 5-benzoylthiophene-2-carboxylic acid

5-benzoylthiophene-2-carboxylic acid (PubChem CID 10823458) has the molecular formula C12H8O3S and a molecular weight of 232.26 g/mol. Its IUPAC name is 5-benzoylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-benzoylthiophene-2-carboxylic acid
PubChem CID10823458
Molecular FormulaC12H8O3S
Molecular Weight232.26 g/mol
Exact Mass232.02
IUPAC Name5-benzoylthiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2ccccc2)s1
InChIInChI=1S/C12H8O3S/c13-11(8-4-2-1-3-5-8)9-6-7-10(16-9)12(14)15/h1-7H,(H,14,15)
InChIKeyHCJJWNVRPKKEDM-UHFFFAOYSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzoylthiophene-2-carboxylic acid?
The IUPAC name of 5-benzoylthiophene-2-carboxylic acid (CID 10823458) is 5-benzoylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-benzoylthiophene-2-carboxylic acid?
The canonical SMILES for 5-benzoylthiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)c2ccccc2)s1.
What is the InChIKey of 5-benzoylthiophene-2-carboxylic acid?
The InChIKey is HCJJWNVRPKKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O3S/c13-11(8-4-2-1-3-5-8)9-6-7-10(16-9)12(14)15/h1-7H,(H,14,15).
What are the key properties of 5-benzoylthiophene-2-carboxylic acid?
5-benzoylthiophene-2-carboxylic acid has a molecular weight of 232.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoylthiophene-2-carboxylic acid is sourced from PubChem (CID 10823458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).