ethyl 2-(2-chloroacetamido)-4-(2-methylpropyl)thiophene-3-carboxylate

• ChemBase ID: 231517
• Molecular Formular: C13H18ClNO3S
• Molecular Mass: 303.80492
• Monoisotopic Mass: 303.06959212
• SMILES: c1(c(c(cs1)CC(C)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(scc1CC(C)C)NC(=O)CCl
• InChI: InChI=1S/C13H18ClNO3S/c1-4-18-13(17)11-9(5-8(2)3)7-19-12(11)15-10(16)6-14/h7-8H,4-6H2,1-3H3,(H,15,16)
• InChIKey: JODIIXWJOSLNFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4-(2-methylpropyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4-(2-methylpropyl)thiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-4-isobutyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03982637
• PubChem SID: 164287427
• PubChem CID: 3762369

CALCULATED PROPERTIES

• Acid pKa: 9.935364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3945856
• LogD (pH = 7.4): 4.3933997
• Log P: 4.394601
• Molar Refractivity: 77.5056 cm^3
• Polarizability: 29.354265 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 4.431

Product Information

• Purity: 95%