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

• ChemBase ID: 27059
• Molecular Formular: C11H11ClN2O3S
• Molecular Mass: 286.73464
• Monoisotopic Mass: 286.0178909
• SMILES: c1(c(c(c(s1)C(=O)OCC)C)C#N)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C#N)NC(=O)CCl
• InChI: InChI=1S/C11H11ClN2O3S/c1-3-17-11(16)9-6(2)7(5-13)10(18-9)14-8(15)4-12/h3-4H2,1-2H3,(H,14,15)
• InChIKey: AOLJKGGEFGBGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02965815
• PubChem SID: 160990366
• PubChem CID: 1684007

CALCULATED PROPERTIES

• Acid pKa: 9.883728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5569627
• LogD (pH = 7.4): 2.5556273
• Log P: 2.55698
• Molar Refractivity: 69.2607 cm^3
• Polarizability: 25.76934 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.112

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%