3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid

C12H12O4S — CID 90737522

IUPAC3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid
SMILESCC(=O)C(C(=O)O)C1CCc2sccc2C1=O
InChIInChI=1S/C12H12O4S/c1-6(13)10(12(15)16)8-2-3-9-7(11(8)14)4-5-17-9/h4-5,8,10H,2-3H2,1H3,(H,15,16)
InChIKeyAVEYIOGBDJXADJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.78
Rot. Bonds3

About 3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid

3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid (PubChem CID 90737522) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid.

Molecular Properties

Compound Name3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid
PubChem CID90737522
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid
SMILESCC(=O)C(C(=O)O)C1CCc2sccc2C1=O
InChIInChI=1S/C12H12O4S/c1-6(13)10(12(15)16)8-2-3-9-7(11(8)14)4-5-17-9/h4-5,8,10H,2-3H2,1H3,(H,15,16)
InChIKeyAVEYIOGBDJXADJ-UHFFFAOYSA-N
XLogP1.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid?
The IUPAC name of 3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid (CID 90737522) is 3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid.
What is the SMILES notation for 3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid?
The canonical SMILES for 3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid is CC(=O)C(C(=O)O)C1CCc2sccc2C1=O.
What is the InChIKey of 3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid?
The InChIKey is AVEYIOGBDJXADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-6(13)10(12(15)16)8-2-3-9-7(11(8)14)4-5-17-9/h4-5,8,10H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid?
3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid has a molecular weight of 252.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid is sourced from PubChem (CID 90737522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).