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

• ChemBase ID: 26884
• Molecular Formular: C12H15ClN2O4S
• Molecular Mass: 318.7765
• Monoisotopic Mass: 318.04410565
• SMILES: c1(c(c(c(s1)NC(=O)CCl)C(=O)OC)C)C(=O)N(C)C
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)N(C)C
• InChI: InChI=1S/C12H15ClN2O4S/c1-6-8(12(18)19-4)10(14-7(16)5-13)20-9(6)11(17)15(2)3/h5H2,1-4H3,(H,14,16)
• InChIKey: CPKOAESCGWDPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03392194
• PubChem SID: 160990191
• PubChem CID: 3659758

CALCULATED PROPERTIES

• Acid pKa: 9.765718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2920458
• LogD (pH = 7.4): 2.2902944
• Log P: 2.292068
• Molar Refractivity: 77.6623 cm^3
• Polarizability: 28.663757 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false