propan-2-yl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase ID: 26345
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: c1(c(sc(c1C)C(=O)N(C)C)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc(c1C)C(=O)N(C)C)C
• InChI: InChI=1S/C12H18N2O3S/c1-6(2)17-12(16)8-7(3)9(18-10(8)13)11(15)14(4)5/h6H,13H2,1-5H3
• InChIKey: AONKVJZXJUFEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-5-[(dimethylamino)carbonyl]-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02090935
• PubChem SID: 160989652
• PubChem CID: 17024765

CALCULATED PROPERTIES

• Acid pKa: 16.53042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4614708
• LogD (pH = 7.4): 2.461471
• Log P: 2.461471
• Molar Refractivity: 71.9139 cm^3
• Polarizability: 26.608944 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false