ethyl 2-(2-chloroacetamido)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

• ChemBase ID: 118808
• Molecular Formular: C14H14ClNO4S
• Molecular Mass: 327.78326
• Monoisotopic Mass: 327.03320661
• SMILES: c1(c(scc1c1oc(cc1)C)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccc(o1)C)NC(=O)CCl
• InChI: InChI=1S/C14H14ClNO4S/c1-3-19-14(18)12-9(10-5-4-8(2)20-10)7-21-13(12)16-11(17)6-15/h4-5,7H,3,6H2,1-2H3,(H,16,17)
• InChIKey: LTXQOUSIXFNKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
• Synonyms: ethyl 2-[(chloroacetyl)amino]-4-(5-methyl-2-furyl)thiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-4-(5-methyl-furan-2-yl)-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03982156
• PubChem SID: 162098694
• PubChem CID: 2366978

CALCULATED PROPERTIES

• Acid pKa: 9.897992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6120396
• LogD (pH = 7.4): 3.6107473
• Log P: 3.6120563
• Molar Refractivity: 81.3906 cm^3
• Polarizability: 31.645628 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.965
• Hydrophobicity(logP): 4.248

Product Information

• Purity: 95%; 95+%