methyl 5-(2-chloroacetamido)-4-cyano-3-methylthiophene-2-carboxylate

• ChemBase ID: 27058
• Molecular Formular: C10H9ClN2O3S
• Molecular Mass: 272.70806
• Monoisotopic Mass: 272.00224084
• SMILES: c1(c(c(c(s1)C(=O)OC)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C#N)C)C(=O)OC
• InChI: InChI=1S/C10H9ClN2O3S/c1-5-6(4-12)9(13-7(14)3-11)17-8(5)10(15)16-2/h3H2,1-2H3,(H,13,14)
• InChIKey: HYXCGWYPQIJAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-chloroacetamido)-4-cyano-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-chloroacetamido)-4-cyano-3-methylthiophene-2-carboxylate
• Synonyms: Methyl 5-[(chloroacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD02853859
• PubChem SID: 160990365
• PubChem CID: 3687908

CALCULATED PROPERTIES

• Acid pKa: 9.884114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2001548
• LogD (pH = 7.4): 2.1988206
• Log P: 2.200172
• Molar Refractivity: 64.5121 cm^3
• Polarizability: 23.95611 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false