3-anilino-1-benzothiophene-2-carboxylic acid

C15H11NO2S — CID 762656

IUPAC3-anilino-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1Nc1ccccc1
InChIInChI=1S/C15H11NO2S/c17-15(18)14-13(16-10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-14/h1-9,16H,(H,17,18)
InChIKeyVDTCTUXROQMVQW-UHFFFAOYSA-N
MW269.33 g/mol
LogP4.34
Rot. Bonds3

About 3-anilino-1-benzothiophene-2-carboxylic acid

3-anilino-1-benzothiophene-2-carboxylic acid (PubChem CID 762656) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-anilino-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-anilino-1-benzothiophene-2-carboxylic acid
PubChem CID762656
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Name3-anilino-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1Nc1ccccc1
InChIInChI=1S/C15H11NO2S/c17-15(18)14-13(16-10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-14/h1-9,16H,(H,17,18)
InChIKeyVDTCTUXROQMVQW-UHFFFAOYSA-N
XLogP4.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-anilino-1-benzothiophene-2-carboxylic acid (CID 762656) is 3-anilino-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-anilino-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-anilino-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1Nc1ccccc1.
What is the InChIKey of 3-anilino-1-benzothiophene-2-carboxylic acid?
The InChIKey is VDTCTUXROQMVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c17-15(18)14-13(16-10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-14/h1-9,16H,(H,17,18).
What are the key properties of 3-anilino-1-benzothiophene-2-carboxylic acid?
3-anilino-1-benzothiophene-2-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 762656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).