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

• ChemBase ID: 59525
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: s1c(c(c(c1C(=O)NC(C)C)C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)NC(C)C
• InChI: InChI=1S/C12H18N2O3S/c1-5-17-12(16)8-7(4)9(18-10(8)13)11(15)14-6(2)3/h6H,5,13H2,1-4H3,(H,14,15)
• InChIKey: PESBCHCWUORAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methyl-5-[(propan-2-yl)carbamoyl]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-(isopropylcarbamoyl)-4-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-5-[(isopropylamino)carbonyl]-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD07617180
• PubChem SID: 162064288
• PubChem CID: 17064631

CALCULATED PROPERTIES

• Acid pKa: 14.940955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5946028
• LogD (pH = 7.4): 2.5946028
• Log P: 2.5946028
• Molar Refractivity: 71.7658 cm^3
• Polarizability: 26.608953 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