3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid

C9H7NO2S2 — CID 130821191

IUPAC3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESNc1csc2c(C(=O)O)ccc(S)c12
InChIInChI=1S/C9H7NO2S2/c10-5-3-14-8-4(9(11)12)1-2-6(13)7(5)8/h1-3,13H,10H2,(H,11,12)
InChIKeyZXJAWYHEJDKOIQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.47
Rot. Bonds1

About 3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid

3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid (PubChem CID 130821191) has the molecular formula C9H7NO2S2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
PubChem CID130821191
Molecular FormulaC9H7NO2S2
Molecular Weight225.29 g/mol
Exact Mass224.99
IUPAC Name3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESNc1csc2c(C(=O)O)ccc(S)c12
InChIInChI=1S/C9H7NO2S2/c10-5-3-14-8-4(9(11)12)1-2-6(13)7(5)8/h1-3,13H,10H2,(H,11,12)
InChIKeyZXJAWYHEJDKOIQ-UHFFFAOYSA-N
XLogP2.47
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid (CID 130821191) is 3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid is Nc1csc2c(C(=O)O)ccc(S)c12.
What is the InChIKey of 3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid?
The InChIKey is ZXJAWYHEJDKOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S2/c10-5-3-14-8-4(9(11)12)1-2-6(13)7(5)8/h1-3,13H,10H2,(H,11,12).
What are the key properties of 3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid?
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 130821191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).