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

C13H12N2O4S2 — CID 63888952

IUPAC3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESN#CCCCNS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H12N2O4S2/c14-7-3-4-8-15-21(18,19)12-9-5-1-2-6-10(9)20-11(12)13(16)17/h1-2,5-6,15H,3-4,8H2,(H,16,17)
InChIKeyHJJNHIQJFGKZMH-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.18
Rot. Bonds6

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

3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 63888952) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid
PubChem CID63888952
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESN#CCCCNS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H12N2O4S2/c14-7-3-4-8-15-21(18,19)12-9-5-1-2-6-10(9)20-11(12)13(16)17/h1-2,5-6,15H,3-4,8H2,(H,16,17)
InChIKeyHJJNHIQJFGKZMH-UHFFFAOYSA-N
XLogP2.18
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.18
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-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888953
3-(cyclobutylmethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889736
3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889142
3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 83178795
3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888560
sodium 2-carboxy-1-benzothiophene-3-sulfonate
CID 23714405
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-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888948
1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide
CID 161168550
5-(3-cyanopropylsulfamoyl)thiophene-3-carboxylic acid
CID 62667746
5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 62665860

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid (CID 63888952) is 3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid is N#CCCCNS(=O)(=O)c1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is HJJNHIQJFGKZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c14-7-3-4-8-15-21(18,19)12-9-5-1-2-6-10(9)20-11(12)13(16)17/h1-2,5-6,15H,3-4,8H2,(H,16,17).
What are the key properties of 3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63888952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).