13-phenyl-10-(propan-2-yl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 189857
• Molecular Formular: C22H21N3OS
• Molecular Mass: 375.48664
• Monoisotopic Mass: 375.14053331
• SMILES: C1(=S)N(C(=O)C2N1C(c1c(C2)c2c([nH]1)cccc2)C(C)C)c1ccccc1
• Canonical SMILES: CC(C1N2C(=S)N(C(=O)C2Cc2c1[nH]c1c2cccc1)c1ccccc1)C
• InChI: InChI=1S/C22H21N3OS/c1-13(2)20-19-16(15-10-6-7-11-17(15)23-19)12-18-21(26)24(22(27)25(18)20)14-8-4-3-5-9-14/h3-11,13,18,20,23H,12H2,1-2H3
• InChIKey: MVQQRGBWMFATAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-phenyl-10-(propan-2-yl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC Traditional name: 10-isopropyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

Database IDs

• PubChem SID: 164245767
• PubChem CID: 3717038

CALCULATED PROPERTIES

• Acid pKa: 13.270698
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.844111
• LogD (pH = 7.4): 4.8441105
• Log P: 4.844111
• Molar Refractivity: 110.6539 cm^3
• Polarizability: 44.23056 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds