3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid

C13H15NO5S2 — CID 83178795

IUPAC3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(CCO)NS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H15NO5S2/c1-8(6-7-15)14-21(18,19)12-9-4-2-3-5-10(9)20-11(12)13(16)17/h2-5,8,14-15H,6-7H2,1H3,(H,16,17)
InChIKeyJHKNCPBCCNUTRE-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.65
Rot. Bonds6

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

3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 83178795) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
PubChem CID83178795
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Name3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(CCO)NS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H15NO5S2/c1-8(6-7-15)14-21(18,19)12-9-4-2-3-5-10(9)20-11(12)13(16)17/h2-5,8,14-15H,6-7H2,1H3,(H,16,17)
InChIKeyJHKNCPBCCNUTRE-UHFFFAOYSA-N
XLogP1.65
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (CID 83178795) is 3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is CC(CCO)NS(=O)(=O)c1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is JHKNCPBCCNUTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-8(6-7-15)14-21(18,19)12-9-4-2-3-5-10(9)20-11(12)13(16)17/h2-5,8,14-15H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 83178795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).