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

C9H8O3S — CID 10176528

IUPAC7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)C1CCc2ccsc2C1=O
InChIInChI=1S/C9H8O3S/c10-7-6(9(11)12)2-1-5-3-4-13-8(5)7/h3-4,6H,1-2H2,(H,11,12)
InChIKeyRYHQTCAIUHQKLH-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.58
Rot. Bonds1

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

7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid (PubChem CID 10176528) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid
PubChem CID10176528
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)C1CCc2ccsc2C1=O
InChIInChI=1S/C9H8O3S/c10-7-6(9(11)12)2-1-5-3-4-13-8(5)7/h3-4,6H,1-2H2,(H,11,12)
InChIKeyRYHQTCAIUHQKLH-UHFFFAOYSA-N
XLogP1.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Suprofen
CID 5359
Tiaprofenic Acid
CID 5468
4-(2-Benzyl-thiophen-3-yl)-2,4-dioxo-butyric acid
CID 483750
4-(5-Benzyl-thiophen-3-yl)-2,4-dioxo-butyric acid
CID 483752
2-(5-Benzoylthiophen-2-yl)acetic acid
CID 3751763
(S)-Suprofen
CID 688580
(S)-Tiaprofenic acid
CID 181380
Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
CID 4294214
Benzeneacetic acid, alpha-methyl-3-(2-thienylcarbonyl)-
CID 3040656
(R)-Suprofen
CID 688581
Methyl 7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate
CID 5151067
4,5,6,7-Tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259

Frequently Asked Questions

What is the IUPAC name of 7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid (CID 10176528) is 7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid is O=C(O)C1CCc2ccsc2C1=O.
What is the InChIKey of 7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid?
The InChIKey is RYHQTCAIUHQKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-7-6(9(11)12)2-1-5-3-4-13-8(5)7/h3-4,6H,1-2H2,(H,11,12).
What are the key properties of 7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid?
7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid has a molecular weight of 196.23 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 10176528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).