ethyl 5-(4-chlorophenyl)-3-(2-cyanoacetamido)thiophene-2-carboxylate

• ChemBase ID: 236856
• Molecular Formular: C16H13ClN2O3S
• Molecular Mass: 348.80402
• Monoisotopic Mass: 348.03354097
• SMILES: c1(c(cc(s1)c1ccc(cc1)Cl)NC(=O)CC#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1NC(=O)CC#N)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClN2O3S/c1-2-22-16(21)15-12(19-14(20)7-8-18)9-13(23-15)10-3-5-11(17)6-4-10/h3-6,9H,2,7H2,1H3,(H,19,20)
• InChIKey: MXXZEEFSVMBNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-chlorophenyl)-3-(2-cyanoacetamido)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-(4-chlorophenyl)-3-(2-cyanoacetamido)thiophene-2-carboxylate
• Synonyms: ethyl 5-(4-chlorophenyl)-3-[(cyanoacetyl)amino]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD06358014
• PubChem SID: 164292766
• PubChem CID: 2513288

CALCULATED PROPERTIES

• Acid pKa: 8.534144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.331875
• LogD (pH = 7.4): 4.3015065
• Log P: 4.332276
• Molar Refractivity: 89.6333 cm^3
• Polarizability: 34.685257 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.952

Product Information

• Purity: 95%