13-amino-11-(4-fluorophenyl)-8-thia-1-azatricyclo[7.4.0.02,7]trideca-2,4,6,9,12-pentaene-10,12-dicarbonitrile

• ChemBase ID: 229897
• Molecular Formular: C19H11FN4S
• Molecular Mass: 346.3808432
• Monoisotopic Mass: 346.06884559
• SMILES: c12=C(C(C(=C(n1c1c(s2)cccc1)N)C#N)c1ccc(cc1)F)C#N
• Canonical SMILES: N#CC1=C(N)n2c(=C(C1c1ccc(cc1)F)C#N)sc1c2cccc1
• InChI: InChI=1S/C19H11FN4S/c20-12-7-5-11(6-8-12)17-13(9-21)18(23)24-15-3-1-2-4-16(15)25-19(24)14(17)10-22/h1-8,17H,23H2
• InChIKey: DIFAFERPPRKVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-amino-11-(4-fluorophenyl)-8-thia-1-azatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,12-pentaene-10,12-dicarbonitrile
• IUPAC Traditional name: 13-amino-11-(4-fluorophenyl)-8-thia-1-azatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,12-pentaene-10,12-dicarbonitrile
• Synonyms: 4-Amino-2-(4-fluoro-phenyl)-2H-9-thia-4a-aza-fluorene-1,3-dicarbonitrile

Database IDs

• MDL Number: MFCD00835134
• PubChem SID: 164285807
• PubChem CID: 619747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.062411
• LogD (pH = 7.4): 4.0626183
• Log P: 4.062621
• Molar Refractivity: 116.4915 cm^3
• Polarizability: 35.532574 Å^3
• Polar Surface Area: 76.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%