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

C9H8O3S — CID 10559787

IUPAC4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid
SMILESO=C1CC(C(=O)O)Cc2sccc21
InChIInChI=1S/C9H8O3S/c10-7-3-5(9(11)12)4-8-6(7)1-2-13-8/h1-2,5H,3-4H2,(H,11,12)
InChIKeyNTXXIOJUCMZEKW-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.58
Rot. Bonds1

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

4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid (PubChem CID 10559787) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid
PubChem CID10559787
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid
SMILESO=C1CC(C(=O)O)Cc2sccc21
InChIInChI=1S/C9H8O3S/c10-7-3-5(9(11)12)4-8-6(7)1-2-13-8/h1-2,5H,3-4H2,(H,11,12)
InChIKeyNTXXIOJUCMZEKW-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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid (CID 10559787) is 4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid is O=C1CC(C(=O)O)Cc2sccc21.
What is the InChIKey of 4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid?
The InChIKey is NTXXIOJUCMZEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-7-3-5(9(11)12)4-8-6(7)1-2-13-8/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid?
4-oxo-6,7-dihydro-5H-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 4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 10559787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).