3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid

C11H7N3O4S3 — CID 63888948

IUPAC3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)Nc1nncs1
InChIInChI=1S/C11H7N3O4S3/c15-10(16)8-9(6-3-1-2-4-7(6)20-8)21(17,18)14-11-13-12-5-19-11/h1-5H,(H,13,14)(H,15,16)
InChIKeyWQLQTEWRRSTUSF-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.25
Rot. Bonds4

About 3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid

3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 63888948) has the molecular formula C11H7N3O4S3 and a molecular weight of 341.40 g/mol. Its IUPAC name is 3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
PubChem CID63888948
Molecular FormulaC11H7N3O4S3
Molecular Weight341.40 g/mol
Exact Mass340.96
IUPAC Name3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)Nc1nncs1
InChIInChI=1S/C11H7N3O4S3/c15-10(16)8-9(6-3-1-2-4-7(6)20-8)21(17,18)14-11-13-12-5-19-11/h1-5H,(H,13,14)(H,15,16)
InChIKeyWQLQTEWRRSTUSF-UHFFFAOYSA-N
XLogP2.25
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 17556391
3-[(1,3,4-Thiadiazol-2-ylamino)sulfonyl]benzoic acid
CID 28375123
4-(1,3,4-Thiadiazol-2-ylsulfamoyl)benzoic acid
CID 28375125
3-Methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 43314517
3-(1,3,4-Thiadiazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43332587
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
CID 61286119
3-(1H-1,2,4-triazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889544
3-(Cyanosulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 79194975
2-(hydroxymethyl)-N-(1,3,4-thiadiazol-2-yl)-1-benzothiophene-3-sulfonamide
CID 105992344
3-(Thiatriazol-5-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 114911952

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (CID 63888948) is 3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1S(=O)(=O)Nc1nncs1.
What is the InChIKey of 3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is WQLQTEWRRSTUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O4S3/c15-10(16)8-9(6-3-1-2-4-7(6)20-8)21(17,18)14-11-13-12-5-19-11/h1-5H,(H,13,14)(H,15,16).
What are the key properties of 3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 341.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63888948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).