3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

C13H9BrN2O4S2 — CID 135385618

IUPAC3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESNS(=O)(=O)c1ccc(-c2c(C(=O)O)[nH]c3c(Br)csc23)cc1
InChIInChI=1S/C13H9BrN2O4S2/c14-8-5-21-12-9(11(13(17)18)16-10(8)12)6-1-3-7(4-2-6)22(15,19)20/h1-5,16H,(H,17,18)(H2,15,19,20)
InChIKeyPBSJCUDJOWVXBS-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.00
Rot. Bonds3

About 3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 135385618) has the molecular formula C13H9BrN2O4S2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID135385618
Molecular FormulaC13H9BrN2O4S2
Molecular Weight401.26 g/mol
Exact Mass399.92
IUPAC Name3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESNS(=O)(=O)c1ccc(-c2c(C(=O)O)[nH]c3c(Br)csc23)cc1
InChIInChI=1S/C13H9BrN2O4S2/c14-8-5-21-12-9(11(13(17)18)16-10(8)12)6-1-3-7(4-2-6)22(15,19)20/h1-5,16H,(H,17,18)(H2,15,19,20)
InChIKeyPBSJCUDJOWVXBS-UHFFFAOYSA-N
XLogP3.00
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (CID 135385618) is 3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is NS(=O)(=O)c1ccc(-c2c(C(=O)O)[nH]c3c(Br)csc23)cc1.
What is the InChIKey of 3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is PBSJCUDJOWVXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O4S2/c14-8-5-21-12-9(11(13(17)18)16-10(8)12)6-1-3-7(4-2-6)22(15,19)20/h1-5,16H,(H,17,18)(H2,15,19,20).
What are the key properties of 3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 401.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-sulfamoylphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 135385618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).