4-(1-benzothiophen-3-yl)-4-oxobutanoic acid

C12H10O3S — CID 12766102

IUPAC4-(1-benzothiophen-3-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1csc2ccccc12
InChIInChI=1S/C12H10O3S/c13-10(5-6-12(14)15)9-7-16-11-4-2-1-3-8(9)11/h1-4,7H,5-6H2,(H,14,15)
InChIKeyFDRBYNKJXWUFJO-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.95
Rot. Bonds4

About 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid

4-(1-benzothiophen-3-yl)-4-oxobutanoic acid (PubChem CID 12766102) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-4-oxobutanoic acid
PubChem CID12766102
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Name4-(1-benzothiophen-3-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1csc2ccccc12
InChIInChI=1S/C12H10O3S/c13-10(5-6-12(14)15)9-7-16-11-4-2-1-3-8(9)11/h1-4,7H,5-6H2,(H,14,15)
InChIKeyFDRBYNKJXWUFJO-UHFFFAOYSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid (CID 12766102) is 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1csc2ccccc12.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid?
The InChIKey is FDRBYNKJXWUFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c13-10(5-6-12(14)15)9-7-16-11-4-2-1-3-8(9)11/h1-4,7H,5-6H2,(H,14,15).
What are the key properties of 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid?
4-(1-benzothiophen-3-yl)-4-oxobutanoic acid has a molecular weight of 234.28 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 12766102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).