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

• ChemBase ID: 26346
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: c1(c(sc(c1C)C(=O)N(CC)CC)N)C(=O)OC(C)C
• Canonical SMILES: CCN(C(=O)c1sc(c(c1C)C(=O)OC(C)C)N)CC
• InChI: InChI=1S/C14H22N2O3S/c1-6-16(7-2)13(17)11-9(5)10(12(15)20-11)14(18)19-8(3)4/h8H,6-7,15H2,1-5H3
• InChIKey: DTTKSMRPORHRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01114982
• PubChem SID: 160989653
• PubChem CID: 840126

CALCULATED PROPERTIES

• Acid pKa: 16.52332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1750867
• LogD (pH = 7.4): 3.175087
• Log P: 3.175087
• Molar Refractivity: 81.4111 cm^3
• Polarizability: 30.266102 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false