2,4-dimethyl 5-(2-chloroacetamido)-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

• ChemBase ID: 249561
• Molecular Formular: C13H14ClNO7S
• Molecular Mass: 363.77076
• Monoisotopic Mass: 363.01795047
• SMILES: c1(c(c(c(s1)C(=O)OC)CC(=O)OC)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC)CC(=O)OC)C(=O)OC
• InChI: InChI=1S/C13H14ClNO7S/c1-20-8(17)4-6-9(12(18)21-2)11(15-7(16)5-14)23-10(6)13(19)22-3/h4-5H2,1-3H3,(H,15,16)
• InChIKey: WTBGOLIAWJFKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 5-(2-chloroacetamido)-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 5-(2-chloroacetamido)-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
• Synonyms: dimethyl 5-[(chloroacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD06655905
• PubChem SID: 164305471
• PubChem CID: 4962487

CALCULATED PROPERTIES

• Acid pKa: 9.693545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2677472
• LogD (pH = 7.4): 2.26568
• Log P: 2.2677736
• Molar Refractivity: 81.8513 cm^3
• Polarizability: 31.263205 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180°C
• Hydrophobicity(logP): 1.723

Product Information

• Purity: 95%