7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid

C9H9NO2S — CID 84666229

IUPAC7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid
SMILESNc1cc(C(=O)O)cc2c1SCC2
InChIInChI=1S/C9H9NO2S/c10-7-4-6(9(11)12)3-5-1-2-13-8(5)7/h3-4H,1-2,10H2,(H,11,12)
InChIKeyXRRQVNZJZHBABS-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.62
Rot. Bonds1

About 7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid

7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid (PubChem CID 84666229) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid
PubChem CID84666229
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid
SMILESNc1cc(C(=O)O)cc2c1SCC2
InChIInChI=1S/C9H9NO2S/c10-7-4-6(9(11)12)3-5-1-2-13-8(5)7/h3-4H,1-2,10H2,(H,11,12)
InChIKeyXRRQVNZJZHBABS-UHFFFAOYSA-N
XLogP1.62
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid (CID 84666229) is 7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid is Nc1cc(C(=O)O)cc2c1SCC2.
What is the InChIKey of 7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
The InChIKey is XRRQVNZJZHBABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c10-7-4-6(9(11)12)3-5-1-2-13-8(5)7/h3-4H,1-2,10H2,(H,11,12).
What are the key properties of 7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid has a molecular weight of 195.24 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 84666229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).