ethyl 2-(2-chloroacetamido)-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

• ChemBase ID: 232181
• Molecular Formular: C17H18ClNO3S
• Molecular Mass: 351.84772
• Monoisotopic Mass: 351.06959212
• SMILES: c1(c(scc1c1c(cc(cc1)C)C)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccc(cc1C)C)NC(=O)CCl
• InChI: InChI=1S/C17H18ClNO3S/c1-4-22-17(21)15-13(9-23-16(15)19-14(20)8-18)12-6-5-10(2)7-11(12)3/h5-7,9H,4,8H2,1-3H3,(H,19,20)
• InChIKey: ZZXWJGUIQBNIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-4-(2,4-dimethyl-phenyl)-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD02854001
• PubChem SID: 164288091
• PubChem CID: 2393455

CALCULATED PROPERTIES

• Acid pKa: 9.912705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.379075
• LogD (pH = 7.4): 5.3778257
• Log P: 5.379091
• Molar Refractivity: 93.9324 cm^3
• Polarizability: 36.452484 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.061

Product Information

• Purity: 95%