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

• ChemBase ID: 195137
• Molecular Formular: C22H21N3OS
• Molecular Mass: 375.48664
• Monoisotopic Mass: 375.14053331
• SMILES: C1(=S)N2C(C(=O)N1CCC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CCCN1C(=S)N2C(C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3OS/c1-2-12-24-21(26)18-13-16-15-10-6-7-11-17(15)23-19(16)20(25(18)22(24)27)14-8-4-3-5-9-14/h3-11,18,20,23H,2,12-13H2,1H3
• InChIKey: OSKBQLCUYSVAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-phenyl-13-propyl-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-phenyl-13-propyl-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: 164251047
• PubChem CID: 3744925

CALCULATED PROPERTIES

• Acid pKa: 14.870742
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.545653
• LogD (pH = 7.4): 4.545653
• Log P: 4.545653
• Molar Refractivity: 111.0173 cm^3
• Polarizability: 44.236843 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds