1-benzothiophene-3-carboxylic acid

C9H6O2S — CID 601280

IUPAC1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2ccccc12
InChIInChI=1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChIKeyDRBLTQNCQJXSNU-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.60
Rot. Bonds1

About 1-benzothiophene-3-carboxylic acid

1-benzothiophene-3-carboxylic acid (PubChem CID 601280) has the molecular formula C9H6O2S and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name1-benzothiophene-3-carboxylic acid
PubChem CID601280
Molecular FormulaC9H6O2S
Molecular Weight178.21 g/mol
Exact Mass178.01
IUPAC Name1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2ccccc12
InChIInChI=1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChIKeyDRBLTQNCQJXSNU-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-3-carboxylic acid?
The IUPAC name of 1-benzothiophene-3-carboxylic acid (CID 601280) is 1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 1-benzothiophene-3-carboxylic acid is O=C(O)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophene-3-carboxylic acid?
The InChIKey is DRBLTQNCQJXSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11).
What are the key properties of 1-benzothiophene-3-carboxylic acid?
1-benzothiophene-3-carboxylic acid has a molecular weight of 178.21 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 601280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).