ethyl 5-bromo-2-(2-chloroacetamido)-4-phenylthiophene-3-carboxylate

• ChemBase ID: 231409
• Molecular Formular: C15H13BrClNO3S
• Molecular Mass: 402.69062
• Monoisotopic Mass: 400.94880396
• SMILES: c1(c(c(c(s1)Br)c1ccccc1)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1c1ccccc1)Br
• InChI: InChI=1S/C15H13BrClNO3S/c1-2-21-15(20)12-11(9-6-4-3-5-7-9)13(16)22-14(12)18-10(19)8-17/h3-7H,2,8H2,1H3,(H,18,19)
• InChIKey: SXJSGJDYEPMVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03968039
• PubChem SID: 164287319
• PubChem CID: 3671992

CALCULATED PROPERTIES

• Acid pKa: 9.848043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2869782
• LogD (pH = 7.4): 5.2855287
• Log P: 5.286997
• Molar Refractivity: 90.6327 cm^3
• Polarizability: 35.82567 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 4.978

Product Information

• Purity: 95%