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

• ChemBase ID: 26883
• Molecular Formular: C10H11ClN2O4S
• Molecular Mass: 290.72334
• Monoisotopic Mass: 290.01280552
• SMILES: c1(c(c(c(s1)C(=O)N)C)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)N
• InChI: InChI=1S/C10H11ClN2O4S/c1-4-6(10(16)17-2)9(13-5(14)3-11)18-7(4)8(12)15/h3H2,1-2H3,(H2,12,15)(H,13,14)
• InChIKey: KNIKCCUYRNUKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423374
• PubChem SID: 160990190
• PubChem CID: 17372686

CALCULATED PROPERTIES

• Acid pKa: 9.770428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8446939
• LogD (pH = 7.4): 1.8429625
• Log P: 1.844716
• Molar Refractivity: 67.8689 cm^3
• Polarizability: 25.044443 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false