ethyl 2-(2-chloroacetamido)-4-(thiophen-2-yl)thiophene-3-carboxylate

• ChemBase ID: 231031
• Molecular Formular: C13H12ClNO3S2
• Molecular Mass: 329.82228
• Monoisotopic Mass: 328.99471293
• SMILES: c1(c(scc1c1sccc1)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1cccs1)NC(=O)CCl
• InChI: InChI=1S/C13H12ClNO3S2/c1-2-18-13(17)11-8(9-4-3-5-19-9)7-20-12(11)15-10(16)6-14/h3-5,7H,2,6H2,1H3,(H,15,16)
• InChIKey: LOHQWMWMHVSUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4-(thiophen-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4-(thiophen-2-yl)thiophene-3-carboxylate
• Synonyms: 5'-(2-Chloro-acetylamino)-[2,3']bithiophenyl-4'-carboxylic acid ethyl ester

Database IDs

• CAS Number: 315676-33-6
• MDL Number: MFCD01121929
• PubChem SID: 164286941
• PubChem CID: 1536624

CALCULATED PROPERTIES

• Acid pKa: 9.905495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.12938
• LogD (pH = 7.4): 4.12811
• Log P: 4.1293964
• Molar Refractivity: 80.7399 cm^3
• Polarizability: 31.665796 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 4.229

Product Information

• Purity: 95%