2,4-dimethyl 3-(bromomethyl)-5-(thiophene-2-amido)thiophene-2,4-dicarboxylate

• ChemBase ID: 251331
• Molecular Formular: C14H12BrNO5S2
• Molecular Mass: 418.28278
• Monoisotopic Mass: 416.93402649
• SMILES: c1(c(c(c(s1)C(=O)OC)CBr)C(=O)OC)NC(=O)c1sccc1
• Canonical SMILES: COC(=O)c1c(NC(=O)c2cccs2)sc(c1CBr)C(=O)OC
• InChI: InChI=1S/C14H12BrNO5S2/c1-20-13(18)9-7(6-15)10(14(19)21-2)23-12(9)16-11(17)8-4-3-5-22-8/h3-5H,6H2,1-2H3,(H,16,17)
• InChIKey: SITGSHBAORNBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 3-(bromomethyl)-5-(thiophene-2-amido)thiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 3-(bromomethyl)-5-(thiophene-2-amido)thiophene-2,4-dicarboxylate
• Synonyms: dimethyl 3-(bromomethyl)-5-[(thien-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD07355841
• PubChem SID: 164307241
• PubChem CID: 7131692

CALCULATED PROPERTIES

• Acid pKa: 6.9579115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4724603
• LogD (pH = 7.4): 3.9666271
• Log P: 4.486581
• Molar Refractivity: 91.4322 cm^3
• Polarizability: 34.09246 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 3.403

Product Information

• Purity: 95%