methyl 2-amino-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate

• ChemBase ID: 59524
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: s1c(c(c(c1C(=O)NCCC)C)C(=O)OC)N
• Canonical SMILES: CCCNC(=O)c1sc(c(c1C)C(=O)OC)N
• InChI: InChI=1S/C11H16N2O3S/c1-4-5-13-10(14)8-6(2)7(9(12)17-8)11(15)16-3/h4-5,12H2,1-3H3,(H,13,14)
• InChIKey: BXBMEMUCJVDNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-methyl-5-[(propylamino)carbonyl]-thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD06627955
• PubChem SID: 162064287
• PubChem CID: 2232878

CALCULATED PROPERTIES

• Acid pKa: 14.825545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3437421
• LogD (pH = 7.4): 2.3437424
• Log P: 2.3437424
• Molar Refractivity: 67.1224 cm^3
• Polarizability: 24.783619 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false