methyl 2-(2-chloroacetamido)-4,5-dimethylthiophene-3-carboxylate

• ChemBase ID: 26869
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: c1(c(c(c(s1)C)C)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC)C)C
• InChI: InChI=1S/C10H12ClNO3S/c1-5-6(2)16-9(12-7(13)4-11)8(5)10(14)15-3/h4H2,1-3H3,(H,12,13)
• InChIKey: NOTNYHFFCYKXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-4,5-dimethylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-4,5-dimethylthiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester; Methyl 2-[(chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02342280
• PubChem SID: 160990176
• PubChem CID: 2068114

CALCULATED PROPERTIES

• Acid pKa: 10.0449505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5074854
• LogD (pH = 7.4): 3.5065637
• Log P: 3.507497
• Molar Refractivity: 64.0627 cm^3
• Polarizability: 23.816217 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.894

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%