ethyl 2-(2-chloroacetamido)thiophene-3-carboxylate

• ChemBase ID: 81728
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: N(c1c(C(=O)OCC)ccs1)C(=O)CCl
• Canonical SMILES: CCOC(=O)c1ccsc1NC(=O)CCl
• InChI: InChI=1S/C9H10ClNO3S/c1-2-14-9(13)6-3-4-15-8(6)11-7(12)5-10/h3-4H,2,5H2,1H3,(H,11,12)
• InChIKey: RSUIZUGNNHSTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)thiophene-3-carboxylate
• Synonyms: ethyl 2-[(2-chloroacetyl)amino]thiophene-3-carboxylate; ethyl 2-[(chloroacetyl)amino]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01566315
• PubChem SID: 162068847
• PubChem CID: 2777684

CALCULATED PROPERTIES

• Acid pKa: 9.936076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7050078
• LogD (pH = 7.4): 2.7038238
• Log P: 2.7050228
• Molar Refractivity: 58.7138 cm^3
• Polarizability: 22.152405 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.475

Product Information

• Purity: 95%