3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid

C11H8N4O4S2 — CID 63889544

IUPAC3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)Nc1ncn[nH]1
InChIInChI=1S/C11H8N4O4S2/c16-10(17)8-9(6-3-1-2-4-7(6)20-8)21(18,19)15-11-12-5-13-14-11/h1-5H,(H,16,17)(H2,12,13,14,15)
InChIKeyWEDQZOSFDFNQDZ-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.52
Rot. Bonds4

About 3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid

3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 63889544) has the molecular formula C11H8N4O4S2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
PubChem CID63889544
Molecular FormulaC11H8N4O4S2
Molecular Weight324.34 g/mol
Exact Mass324.00
IUPAC Name3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)Nc1ncn[nH]1
InChIInChI=1S/C11H8N4O4S2/c16-10(17)8-9(6-3-1-2-4-7(6)20-8)21(18,19)15-11-12-5-13-14-11/h1-5H,(H,16,17)(H2,12,13,14,15)
InChIKeyWEDQZOSFDFNQDZ-UHFFFAOYSA-N
XLogP1.52
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (CID 63889544) is 3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1S(=O)(=O)Nc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is WEDQZOSFDFNQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O4S2/c16-10(17)8-9(6-3-1-2-4-7(6)20-8)21(18,19)15-11-12-5-13-14-11/h1-5H,(H,16,17)(H2,12,13,14,15).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63889544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).