ethyl 2-amino-4-methyl-5-[(4-methylphenyl)carbamoyl]thiophene-3-carboxylate

• ChemBase ID: 35492
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccc(cc1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H18N2O3S/c1-4-21-16(20)12-10(3)13(22-14(12)17)15(19)18-11-7-5-9(2)6-8-11/h5-8H,4,17H2,1-3H3,(H,18,19)
• InChIKey: NCFGDIOCFOGBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methyl-5-[(4-methylphenyl)carbamoyl]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-methyl-5-[(4-methylphenyl)carbamoyl]thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-methyl-5-{[(4-methylphenyl)amino]-carbonyl}thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01151497
• PubChem SID: 160998799
• PubChem CID: 3705663

CALCULATED PROPERTIES

• Acid pKa: 11.888465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3522096
• LogD (pH = 7.4): 4.352196
• Log P: 4.3522096
• Molar Refractivity: 89.198 cm^3
• Polarizability: 32.573654 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