3-(4-bromobenzamido)thiophene-2-carboxylic acid

• ChemBase ID: 258325
• Molecular Formular: C12H8BrNO3S
• Molecular Mass: 326.16582
• Monoisotopic Mass: 324.94082612
• SMILES: c1(c(NC(=O)c2ccc(cc2)Br)ccs1)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1ccsc1C(=O)O
• InChI: InChI=1S/C12H8BrNO3S/c13-8-3-1-7(2-4-8)11(15)14-9-5-6-18-10(9)12(16)17/h1-6H,(H,14,15)(H,16,17)
• InChIKey: ZYSJJWWEKZMADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromobenzamido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-bromobenzamido)thiophene-2-carboxylic acid
• Synonyms: 3-[(4-bromobenzoyl)amino]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09050874
• PubChem SID: 164314235
• PubChem CID: 16778389

CALCULATED PROPERTIES

• Acid pKa: 3.556774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1173375
• LogD (pH = 7.4): 0.69611466
• Log P: 4.0543475
• Molar Refractivity: 73.3604 cm^3
• Polarizability: 26.93124 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 3.917

Product Information

• Purity: 95%