ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate

• ChemBase ID: 232539
• Molecular Formular: C13H12FNO2S
• Molecular Mass: 265.3032832
• Monoisotopic Mass: 265.05727785
• SMILES: c1(sc(cc1N)c1ccc(cc1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc(cc1)F
• InChI: InChI=1S/C13H12FNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
• InChIKey: ITJLBJMAHXESLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
• Synonyms: ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD04623500
• PubChem SID: 164288449
• PubChem CID: 2398045

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8541195
• LogD (pH = 7.4): 3.8541195
• Log P: 3.8541195
• Molar Refractivity: 69.5589 cm^3
• Polarizability: 27.000418 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.641

Product Information

• Purity: 95%