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

• ChemBase ID: 231133
• Molecular Formular: C16H13ClN2O3S2
• Molecular Mass: 380.86902
• Monoisotopic Mass: 380.00561197
• SMILES: c1(c(c(c(s1)SC#N)c1ccccc1)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1c1ccccc1)SC#N
• InChI: InChI=1S/C16H13ClN2O3S2/c1-2-22-15(21)13-12(10-6-4-3-5-7-10)16(23-9-18)24-14(13)19-11(20)8-17/h3-7H,2,8H2,1H3,(H,19,20)
• InChIKey: OUIILGQOBXYNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-5-(cyanosulfanyl)-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-5-(cyanosulfanyl)-4-phenylthiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-4-phenyl-5-thiocyanato-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03964565
• PubChem SID: 164287043
• PubChem CID: 2384267

CALCULATED PROPERTIES

• Acid pKa: 9.816373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8156238
• LogD (pH = 7.4): 4.814065
• Log P: 4.815644
• Molar Refractivity: 96.8753 cm^3
• Polarizability: 37.731316 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.776

Product Information

• Purity: 95%