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

• ChemBase ID: 234784
• Molecular Formular: C13H12ClNO4S
• Molecular Mass: 313.75668
• Monoisotopic Mass: 313.01755655
• SMILES: c1(c(scc1c1occc1)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccco1)NC(=O)CCl
• InChI: InChI=1S/C13H12ClNO4S/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: LJJKQPZCYYCVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4-(furan-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4-(furan-2-yl)thiophene-3-carboxylate
• Synonyms: ethyl 2-[(chloroacetyl)amino]-4-(2-furyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 356568-72-4
• MDL Number: MFCD01917489
• PubChem SID: 164290694
• PubChem CID: 941744

CALCULATED PROPERTIES

• Acid pKa: 9.897865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4124784
• LogD (pH = 7.4): 3.4111857
• Log P: 3.412495
• Molar Refractivity: 76.2409 cm^3
• Polarizability: 29.893133 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.749

Product Information

• Purity: 95%