3-benzamidothiophene-2-carboxylic acid

C12H9NO3S — CID 2764129

IUPAC3-benzamidothiophene-2-carboxylic acid
SMILESO=C(Nc1ccsc1C(=O)O)c1ccccc1
InChIInChI=1S/C12H9NO3S/c14-11(8-4-2-1-3-5-8)13-9-6-7-17-10(9)12(15)16/h1-7H,(H,13,14)(H,15,16)
InChIKeyAEBWJNJRYSGZCZ-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.70
Rot. Bonds3

About 3-benzamidothiophene-2-carboxylic acid

3-benzamidothiophene-2-carboxylic acid (PubChem CID 2764129) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-benzamidothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-benzamidothiophene-2-carboxylic acid
PubChem CID2764129
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name3-benzamidothiophene-2-carboxylic acid
SMILESO=C(Nc1ccsc1C(=O)O)c1ccccc1
InChIInChI=1S/C12H9NO3S/c14-11(8-4-2-1-3-5-8)13-9-6-7-17-10(9)12(15)16/h1-7H,(H,13,14)(H,15,16)
InChIKeyAEBWJNJRYSGZCZ-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzamidothiophene-2-carboxylic acid?
The IUPAC name of 3-benzamidothiophene-2-carboxylic acid (CID 2764129) is 3-benzamidothiophene-2-carboxylic acid.
What is the SMILES notation for 3-benzamidothiophene-2-carboxylic acid?
The canonical SMILES for 3-benzamidothiophene-2-carboxylic acid is O=C(Nc1ccsc1C(=O)O)c1ccccc1.
What is the InChIKey of 3-benzamidothiophene-2-carboxylic acid?
The InChIKey is AEBWJNJRYSGZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-11(8-4-2-1-3-5-8)13-9-6-7-17-10(9)12(15)16/h1-7H,(H,13,14)(H,15,16).
What are the key properties of 3-benzamidothiophene-2-carboxylic acid?
3-benzamidothiophene-2-carboxylic acid has a molecular weight of 247.28 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamidothiophene-2-carboxylic acid is sourced from PubChem (CID 2764129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).