4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid

C9H9NO2S — CID 84666230

IUPAC4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESNc1cc(C(=O)O)cc2c1CCS2
InChIInChI=1S/C9H9NO2S/c10-7-3-5(9(11)12)4-8-6(7)1-2-13-8/h3-4H,1-2,10H2,(H,11,12)
InChIKeyLTTXJYARJNXBNR-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.62
Rot. Bonds1

About 4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid

4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 84666230) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid
PubChem CID84666230
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESNc1cc(C(=O)O)cc2c1CCS2
InChIInChI=1S/C9H9NO2S/c10-7-3-5(9(11)12)4-8-6(7)1-2-13-8/h3-4H,1-2,10H2,(H,11,12)
InChIKeyLTTXJYARJNXBNR-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'}

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Related Compounds

7-amino-2,3-dihydro-1-benzothiophene-5-carboxylic acid
CID 84666229
7-amino-3-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 84663204
3,5-dihydro-2H-thieno[2,3-c]pyrrole-4-carboxylic acid
CID 112545280
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
4-amino-2-oxo-1,3-dihydroindole-6-carboxylic acid
CID 84663755
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
3-amino-4,5-dichlorobenzoic acid;hydrochloride
CID 91812481
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 84666230) is 4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid is Nc1cc(C(=O)O)cc2c1CCS2.
What is the InChIKey of 4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The InChIKey is LTTXJYARJNXBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c10-7-3-5(9(11)12)4-8-6(7)1-2-13-8/h3-4H,1-2,10H2,(H,11,12).
What are the key properties of 4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
4-amino-2,3-dihydro-1-benzothiophene-6-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 4-amino-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 84666230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).