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

C12H10N2O4S2 — CID 63888953

IUPAC3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESN#CCCNS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H10N2O4S2/c13-6-3-7-14-20(17,18)11-8-4-1-2-5-9(8)19-10(11)12(15)16/h1-2,4-5,14H,3,7H2,(H,15,16)
InChIKeyCCPUGFIRYNYRQY-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.79
Rot. Bonds5

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

3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 63888953) has the molecular formula C12H10N2O4S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
PubChem CID63888953
Molecular FormulaC12H10N2O4S2
Molecular Weight310.36 g/mol
Exact Mass310.01
IUPAC Name3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESN#CCCNS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H10N2O4S2/c13-6-3-7-14-20(17,18)11-8-4-1-2-5-9(8)19-10(11)12(15)16/h1-2,4-5,14H,3,7H2,(H,15,16)
InChIKeyCCPUGFIRYNYRQY-UHFFFAOYSA-N
XLogP1.79
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888952
3-(cyclobutylmethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889736
3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889142
sodium 2-carboxy-1-benzothiophene-3-sulfonate
CID 23714405
3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 83178795
3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888560
5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 55102481
3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888948
3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 166377822
3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63889346
3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 167832232
3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid
CID 67167584

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid (CID 63888953) is 3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid is N#CCCNS(=O)(=O)c1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is CCPUGFIRYNYRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S2/c13-6-3-7-14-20(17,18)11-8-4-1-2-5-9(8)19-10(11)12(15)16/h1-2,4-5,14H,3,7H2,(H,15,16).
What are the key properties of 3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 310.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63888953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).