propan-2-yl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate

• ChemBase ID: 26886
• Molecular Formular: C12H15ClN2O4S
• Molecular Mass: 318.7765
• Monoisotopic Mass: 318.04410565
• SMILES: c1(c(sc(c1C)C(=O)N)NC(=O)CCl)C(=O)OC(C)C
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC(C)C)C)C(=O)N
• InChI: InChI=1S/C12H15ClN2O4S/c1-5(2)19-12(18)8-6(3)9(10(14)17)20-11(8)15-7(16)4-13/h5H,4H2,1-3H3,(H2,14,17)(H,15,16)
• InChIKey: DSTBGLVEFJOELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• Synonyms: Isopropyl 5-(aminocarbonyl)-2-[(chloroacetyl)-amino]-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03423375
• PubChem SID: 160990193
• PubChem CID: 17372687

CALCULATED PROPERTIES

• Acid pKa: 9.769212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6180768
• LogD (pH = 7.4): 2.6163406
• Log P: 2.618099
• Molar Refractivity: 77.0363 cm^3
• Polarizability: 28.663832 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false