2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid

C9H7BrO3S — CID 83920526

IUPAC2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid
SMILESO=C1CC(C(=O)O)Cc2sc(Br)cc21
InChIInChI=1S/C9H7BrO3S/c10-8-3-5-6(11)1-4(9(12)13)2-7(5)14-8/h3-4H,1-2H2,(H,12,13)
InChIKeyOHKBBFPFCMWYBY-UHFFFAOYSA-N
MW275.12 g/mol
LogP2.34
Rot. Bonds1

About 2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid

2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid (PubChem CID 83920526) has the molecular formula C9H7BrO3S and a molecular weight of 275.12 g/mol. Its IUPAC name is 2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid
PubChem CID83920526
Molecular FormulaC9H7BrO3S
Molecular Weight275.12 g/mol
Exact Mass273.93
IUPAC Name2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid
SMILESO=C1CC(C(=O)O)Cc2sc(Br)cc21
InChIInChI=1S/C9H7BrO3S/c10-8-3-5-6(11)1-4(9(12)13)2-7(5)14-8/h3-4H,1-2H2,(H,12,13)
InChIKeyOHKBBFPFCMWYBY-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid
CID 10559787
6-hydroxy-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one
CID 82407703
2-bromo-6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid
CID 84714397
methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate
CID 83920481
(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-methylcarbamic acid
CID 70813489
2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one
CID 54269013
(2R,3R)-2-(3-bromophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034636
methyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate
CID 156693725
(7S)-2-bromo-7-phenyl-6,7,8,9-tetrahydro-4H-thieno[3,2-b]azocin-5-one
CID 791055
(2S)-9-methoxy-4-oxo-2,3-dihydro-1H-anthracene-2-carboxylic acid
CID 129363201
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 124517195
(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107949313

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid (CID 83920526) is 2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid is O=C1CC(C(=O)O)Cc2sc(Br)cc21.
What is the InChIKey of 2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid?
The InChIKey is OHKBBFPFCMWYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3S/c10-8-3-5-6(11)1-4(9(12)13)2-7(5)14-8/h3-4H,1-2H2,(H,12,13).
What are the key properties of 2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid?
2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid has a molecular weight of 275.12 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 83920526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).