3-amino-1-benzothiophene-2-carboxylic acid

C9H7NO2S — CID 2736849

IUPAC3-amino-1-benzothiophene-2-carboxylic acid
SMILESNc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C9H7NO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,10H2,(H,11,12)
InChIKeyAWUMBCKNGJAKOM-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.18
Rot. Bonds1

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

3-amino-1-benzothiophene-2-carboxylic acid (PubChem CID 2736849) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 3-amino-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-benzothiophene-2-carboxylic acid
PubChem CID2736849
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name3-amino-1-benzothiophene-2-carboxylic acid
SMILESNc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C9H7NO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,10H2,(H,11,12)
InChIKeyAWUMBCKNGJAKOM-UHFFFAOYSA-N
XLogP2.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-amino-1-benzothiophene-2-carboxylic acid (CID 2736849) is 3-amino-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-1-benzothiophene-2-carboxylic acid is Nc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-amino-1-benzothiophene-2-carboxylic acid?
The InChIKey is AWUMBCKNGJAKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,10H2,(H,11,12).
What are the key properties of 3-amino-1-benzothiophene-2-carboxylic acid?
3-amino-1-benzothiophene-2-carboxylic acid has a molecular weight of 193.23 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 2736849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).