ethyl 2-(2-chloroacetamido)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

• ChemBase ID: 231135
• Molecular Formular: C17H17ClN2O4S
• Molecular Mass: 380.84588
• Monoisotopic Mass: 380.05975571
• SMILES: c1(c(c(c(s1)C(=O)Nc1ccccc1)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H17ClN2O4S/c1-3-24-17(23)13-10(2)14(25-16(13)20-12(21)9-18)15(22)19-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: MZTSIJRGKUSACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-4-methyl-5-phenylcarbamoyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD01119022
• PubChem SID: 164287045
• PubChem CID: 1078814

CALCULATED PROPERTIES

• Acid pKa: 9.729021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4427443
• LogD (pH = 7.4): 4.4408383
• Log P: 4.4427686
• Molar Refractivity: 99.0726 cm^3
• Polarizability: 36.476093 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.352

Product Information

• Purity: 95%