3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid

C11H11NO5S2 — CID 63887566

IUPAC3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCON(C)S(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C11H11NO5S2/c1-12(17-2)19(15,16)10-7-5-3-4-6-8(7)18-9(10)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyAORYSCZBGXNGNJ-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.78
Rot. Bonds4

About 3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid

3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 63887566) has the molecular formula C11H11NO5S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
PubChem CID63887566
Molecular FormulaC11H11NO5S2
Molecular Weight301.35 g/mol
Exact Mass301.01
IUPAC Name3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCON(C)S(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C11H11NO5S2/c1-12(17-2)19(15,16)10-7-5-3-4-6-8(7)18-9(10)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyAORYSCZBGXNGNJ-UHFFFAOYSA-N
XLogP1.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid (CID 63887566) is 3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid is CON(C)S(=O)(=O)c1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is AORYSCZBGXNGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S2/c1-12(17-2)19(15,16)10-7-5-3-4-6-8(7)18-9(10)11(13)14/h3-6H,1-2H3,(H,13,14).
What are the key properties of 3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63887566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).