5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

C13H10BrNO5S — CID 23646668

IUPAC5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESNc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C13H10BrNO5S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4H,5,15H2,(H,16,17)(H,18,19)
InChIKeyXXEKJQYAFNAQAC-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.92
Rot. Bonds5

About 5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (PubChem CID 23646668) has the molecular formula C13H10BrNO5S and a molecular weight of 372.20 g/mol. Its IUPAC name is 5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
PubChem CID23646668
Molecular FormulaC13H10BrNO5S
Molecular Weight372.20 g/mol
Exact Mass370.95
IUPAC Name5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESNc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C13H10BrNO5S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4H,5,15H2,(H,16,17)(H,18,19)
InChIKeyXXEKJQYAFNAQAC-UHFFFAOYSA-N
XLogP2.92
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (CID 23646668) is 5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1.
What is the InChIKey of 5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The InChIKey is XXEKJQYAFNAQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO5S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4H,5,15H2,(H,16,17)(H,18,19).
What are the key properties of 5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid has a molecular weight of 372.20 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 23646668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).