propyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate

• ChemBase ID: 26419
• Molecular Formular: C14H14FNO2S
• Molecular Mass: 279.3298632
• Monoisotopic Mass: 279.07292791
• SMILES: c1(c(csc1N)c1ccc(cc1)F)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)scc1c1ccc(cc1)F
• InChI: InChI=1S/C14H14FNO2S/c1-2-7-18-14(17)12-11(8-19-13(12)16)9-3-5-10(15)6-4-9/h3-6,8H,2,7,16H2,1H3
• InChIKey: WFEZSKZXSZBQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate
• Synonyms: Propyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01923490
• PubChem SID: 160989726
• PubChem CID: 1746143

CALCULATED PROPERTIES

• Acid pKa: 17.60013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.413492
• LogD (pH = 7.4): 4.413492
• Log P: 4.413492
• Molar Refractivity: 73.6746 cm^3
• Polarizability: 28.83995 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false