5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid

C10H14BrNO5S2 — CID 55140491

IUPAC5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCOCCCN(C)S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C10H14BrNO5S2/c1-12(4-3-5-17-2)19(15,16)8-6-7(10(13)14)18-9(8)11/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyRCFGUINWLSDQRZ-UHFFFAOYSA-N
MW372.26 g/mol
LogP1.87
Rot. Bonds7

About 5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid

5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 55140491) has the molecular formula C10H14BrNO5S2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID55140491
Molecular FormulaC10H14BrNO5S2
Molecular Weight372.26 g/mol
Exact Mass370.95
IUPAC Name5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCOCCCN(C)S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C10H14BrNO5S2/c1-12(4-3-5-17-2)19(15,16)8-6-7(10(13)14)18-9(8)11/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyRCFGUINWLSDQRZ-UHFFFAOYSA-N
XLogP1.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid (CID 55140491) is 5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid is COCCCN(C)S(=O)(=O)c1cc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is RCFGUINWLSDQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO5S2/c1-12(4-3-5-17-2)19(15,16)8-6-7(10(13)14)18-9(8)11/h6H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid?
5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 372.26 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-methoxypropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55140491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).