ethyl 5-(4-bromophenyl)-3-(2-chloroacetamido)thiophene-2-carboxylate

• ChemBase ID: 231313
• Molecular Formular: C15H13BrClNO3S
• Molecular Mass: 402.69062
• Monoisotopic Mass: 400.94880396
• SMILES: c1(c(cc(s1)c1ccc(cc1)Br)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1NC(=O)CCl)c1ccc(cc1)Br
• InChI: InChI=1S/C15H13BrClNO3S/c1-2-21-15(20)14-11(18-13(19)8-17)7-12(22-14)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3,(H,18,19)
• InChIKey: AULNJCFWJGVJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-bromophenyl)-3-(2-chloroacetamido)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-(4-bromophenyl)-3-(2-chloroacetamido)thiophene-2-carboxylate
• Synonyms: 5-(4-Bromo-phenyl)-3-(2-chloro-acetylamino)-thiophene-2-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03981005
• PubChem SID: 164287223
• PubChem CID: 2363740

CALCULATED PROPERTIES

• Acid pKa: 11.314206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.08415
• LogD (pH = 7.4): 5.0841002
• Log P: 5.0841503
• Molar Refractivity: 91.8811 cm^3
• Polarizability: 35.786694 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 5.443

Product Information

• Purity: 95%