2-acetyl-1-benzothiophene-5-carboxylic acid

C11H8O3S — CID 53233007

IUPAC2-acetyl-1-benzothiophene-5-carboxylic acid
SMILESCC(=O)c1cc2cc(C(=O)O)ccc2s1
InChIInChI=1S/C11H8O3S/c1-6(12)10-5-8-4-7(11(13)14)2-3-9(8)15-10/h2-5H,1H3,(H,13,14)
InChIKeyDFSIBPWRRPNVIK-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.80
Rot. Bonds2

About 2-acetyl-1-benzothiophene-5-carboxylic acid

2-acetyl-1-benzothiophene-5-carboxylic acid (PubChem CID 53233007) has the molecular formula C11H8O3S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-acetyl-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-1-benzothiophene-5-carboxylic acid
PubChem CID53233007
Molecular FormulaC11H8O3S
Molecular Weight220.25 g/mol
Exact Mass220.02
IUPAC Name2-acetyl-1-benzothiophene-5-carboxylic acid
SMILESCC(=O)c1cc2cc(C(=O)O)ccc2s1
InChIInChI=1S/C11H8O3S/c1-6(12)10-5-8-4-7(11(13)14)2-3-9(8)15-10/h2-5H,1H3,(H,13,14)
InChIKeyDFSIBPWRRPNVIK-UHFFFAOYSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 2-acetyl-1-benzothiophene-5-carboxylic acid (CID 53233007) is 2-acetyl-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 2-acetyl-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 2-acetyl-1-benzothiophene-5-carboxylic acid is CC(=O)c1cc2cc(C(=O)O)ccc2s1.
What is the InChIKey of 2-acetyl-1-benzothiophene-5-carboxylic acid?
The InChIKey is DFSIBPWRRPNVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3S/c1-6(12)10-5-8-4-7(11(13)14)2-3-9(8)15-10/h2-5H,1H3,(H,13,14).
What are the key properties of 2-acetyl-1-benzothiophene-5-carboxylic acid?
2-acetyl-1-benzothiophene-5-carboxylic acid has a molecular weight of 220.25 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 53233007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).