3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid

C13H15NO5S2 — CID 63888560

IUPAC3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESCOCC(C)NS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H15NO5S2/c1-8(7-19-2)14-21(17,18)12-9-5-3-4-6-10(9)20-11(12)13(15)16/h3-6,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyLVKBXVGGKQYSBM-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.91
Rot. Bonds6

About 3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid

3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 63888560) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
PubChem CID63888560
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Name3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESCOCC(C)NS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H15NO5S2/c1-8(7-19-2)14-21(17,18)12-9-5-3-4-6-10(9)20-11(12)13(15)16/h3-6,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyLVKBXVGGKQYSBM-UHFFFAOYSA-N
XLogP1.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 83178795
3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889142
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037
3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 166377822
3-(cyclobutylmethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889736
methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120824681
3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63887566
3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888952
3-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 16768421
3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888953
2,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 3854345
3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid
CID 14319729

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (CID 63888560) is 3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is COCC(C)NS(=O)(=O)c1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is LVKBXVGGKQYSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-8(7-19-2)14-21(17,18)12-9-5-3-4-6-10(9)20-11(12)13(15)16/h3-6,8,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63888560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).