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

• ChemBase ID: 26492
• Molecular Formular: C15H16FNO2S
• Molecular Mass: 293.3564432
• Monoisotopic Mass: 293.08857798
• SMILES: c1(c(sc(c1c1ccc(cc1)F)C)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc(c1c1ccc(cc1)F)C)C
• InChI: InChI=1S/C15H16FNO2S/c1-8(2)19-15(18)13-12(9(3)20-14(13)17)10-4-6-11(16)7-5-10/h4-8H,17H2,1-3H3
• InChIKey: BMWQBRMAMOEYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02090984
• PubChem SID: 160989799
• PubChem CID: 4549794

CALCULATED PROPERTIES

• Acid pKa: 18.501602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.953406
• LogD (pH = 7.4): 4.953406
• Log P: 4.953406
• Molar Refractivity: 78.6257 cm^3
• Polarizability: 30.597778 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false