3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid

C10H6N4O4S3 — CID 114911952

IUPAC3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)Nc1nnns1
InChIInChI=1S/C10H6N4O4S3/c15-9(16)7-8(5-3-1-2-4-6(5)19-7)21(17,18)12-10-11-13-14-20-10/h1-4H,(H,15,16)(H,11,12,14)
InChIKeyVCHZTALTWBYLAM-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.65
Rot. Bonds4

About 3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid

3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 114911952) has the molecular formula C10H6N4O4S3 and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
PubChem CID114911952
Molecular FormulaC10H6N4O4S3
Molecular Weight342.38 g/mol
Exact Mass341.96
IUPAC Name3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)Nc1nnns1
InChIInChI=1S/C10H6N4O4S3/c15-9(16)7-8(5-3-1-2-4-6(5)19-7)21(17,18)12-10-11-13-14-20-10/h1-4H,(H,15,16)(H,11,12,14)
InChIKeyVCHZTALTWBYLAM-UHFFFAOYSA-N
XLogP1.65
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (CID 114911952) is 3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1S(=O)(=O)Nc1nnns1.
What is the InChIKey of 3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is VCHZTALTWBYLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O4S3/c15-9(16)7-8(5-3-1-2-4-6(5)19-7)21(17,18)12-10-11-13-14-20-10/h1-4H,(H,15,16)(H,11,12,14).
What are the key properties of 3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 114911952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).