2-benzoyl-5-bromothiophene-3-carboxylic acid

C12H7BrO3S — CID 91881866

IUPAC2-benzoyl-5-bromothiophene-3-carboxylic acid
SMILESO=C(O)c1cc(Br)sc1C(=O)c1ccccc1
InChIInChI=1S/C12H7BrO3S/c13-9-6-8(12(15)16)11(17-9)10(14)7-4-2-1-3-5-7/h1-6H,(H,15,16)
InChIKeyQLVDRMURWGSZLF-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.44
Rot. Bonds3

About 2-benzoyl-5-bromothiophene-3-carboxylic acid

2-benzoyl-5-bromothiophene-3-carboxylic acid (PubChem CID 91881866) has the molecular formula C12H7BrO3S and a molecular weight of 311.16 g/mol. Its IUPAC name is 2-benzoyl-5-bromothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-benzoyl-5-bromothiophene-3-carboxylic acid
PubChem CID91881866
Molecular FormulaC12H7BrO3S
Molecular Weight311.16 g/mol
Exact Mass309.93
IUPAC Name2-benzoyl-5-bromothiophene-3-carboxylic acid
SMILESO=C(O)c1cc(Br)sc1C(=O)c1ccccc1
InChIInChI=1S/C12H7BrO3S/c13-9-6-8(12(15)16)11(17-9)10(14)7-4-2-1-3-5-7/h1-6H,(H,15,16)
InChIKeyQLVDRMURWGSZLF-UHFFFAOYSA-N
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzoylbenzoic acid;hydrofluoride
CID 70485904
diphenylmethanone
CID 3102
2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl(phenyl)methanone
CID 19106285
5-benzoylbenzene-1,2,3,4-tetracarboxylic acid
CID 19877064
2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid
CID 104952989
(5-bromo-4-hydroxythiophen-2-yl)-phenylmethanone
CID 91881860
2-benzoyl-3-hydroxythieno[2,3-b]pyridine-5-carboxylic acid
CID 139601052
3-amino-2-benzoyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
CID 950368
diphenylmethanone;gold
CID 174931146
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
bis(diphenylmethanone);dihydrochloride
CID 69107757

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-5-bromothiophene-3-carboxylic acid?
The IUPAC name of 2-benzoyl-5-bromothiophene-3-carboxylic acid (CID 91881866) is 2-benzoyl-5-bromothiophene-3-carboxylic acid.
What is the SMILES notation for 2-benzoyl-5-bromothiophene-3-carboxylic acid?
The canonical SMILES for 2-benzoyl-5-bromothiophene-3-carboxylic acid is O=C(O)c1cc(Br)sc1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-5-bromothiophene-3-carboxylic acid?
The InChIKey is QLVDRMURWGSZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrO3S/c13-9-6-8(12(15)16)11(17-9)10(14)7-4-2-1-3-5-7/h1-6H,(H,15,16).
What are the key properties of 2-benzoyl-5-bromothiophene-3-carboxylic acid?
2-benzoyl-5-bromothiophene-3-carboxylic acid has a molecular weight of 311.16 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-5-bromothiophene-3-carboxylic acid is sourced from PubChem (CID 91881866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).