3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid

C10H6N2O4S2 — CID 79194975

IUPAC3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESN#CNS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C10H6N2O4S2/c11-5-12-18(15,16)9-6-3-1-2-4-7(6)17-8(9)10(13)14/h1-4,12H,(H,13,14)
InChIKeyJLCXBCVEEUBKQZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.36
Rot. Bonds3

About 3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid

3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 79194975) has the molecular formula C10H6N2O4S2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid
PubChem CID79194975
Molecular FormulaC10H6N2O4S2
Molecular Weight282.30 g/mol
Exact Mass281.98
IUPAC Name3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESN#CNS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C10H6N2O4S2/c11-5-12-18(15,16)9-6-3-1-2-4-7(6)17-8(9)10(13)14/h1-4,12H,(H,13,14)
InChIKeyJLCXBCVEEUBKQZ-UHFFFAOYSA-N
XLogP1.36
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid (CID 79194975) is 3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid is N#CNS(=O)(=O)c1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is JLCXBCVEEUBKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O4S2/c11-5-12-18(15,16)9-6-3-1-2-4-7(6)17-8(9)10(13)14/h1-4,12H,(H,13,14).
What are the key properties of 3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid?
3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 79194975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).