propan-2-yl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate

• ChemBase ID: 26437
• Molecular Formular: C14H14FNO2S
• Molecular Mass: 279.3298632
• Monoisotopic Mass: 279.07292791
• SMILES: c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)F
• Canonical SMILES: CC(OC(=O)c1c(N)scc1c1ccc(cc1)F)C
• InChI: InChI=1S/C14H14FNO2S/c1-8(2)18-14(17)12-11(7-19-13(12)16)9-3-5-10(15)6-4-9/h3-8H,16H2,1-2H3
• InChIKey: PCAPPQBCYILVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01923438
• PubChem SID: 160989744
• PubChem CID: 904011

CALCULATED PROPERTIES

• Acid pKa: 17.593592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.307545
• LogD (pH = 7.4): 4.307545
• Log P: 4.307545
• Molar Refractivity: 73.5694 cm^3
• Polarizability: 28.839962 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