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

• ChemBase ID: 27071
• Molecular Formular: C15H14ClNO3S
• Molecular Mass: 323.79456
• Monoisotopic Mass: 323.03829199
• SMILES: c1(c(cc(s1)c1ccccc1)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)CCl)c1ccccc1
• InChI: InChI=1S/C15H14ClNO3S/c1-2-20-15(19)11-8-12(10-6-4-3-5-7-10)21-14(11)17-13(18)9-16/h3-8H,2,9H2,1H3,(H,17,18)
• InChIKey: XHFJPAMUWIGAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-5-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-5-phenylthiophene-3-carboxylate
• Synonyms: Ethyl 2-[(chloroacetyl)amino]-5-phenylthiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-5-phenyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD02350907
• PubChem SID: 160990378
• PubChem CID: 1537018

CALCULATED PROPERTIES

• Acid pKa: 9.953696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.34894
• LogD (pH = 7.4): 4.3478026
• Log P: 4.348954
• Molar Refractivity: 83.6341 cm^3
• Polarizability: 32.938046 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.573

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%