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

• ChemBase ID: 194692
• Molecular Formular: C24H25N3O2S
• Molecular Mass: 419.5392
• Monoisotopic Mass: 419.16674806
• SMILES: C1(=S)N2C(C(=O)N1CCCC)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• Canonical SMILES: CCCCN1C(=S)N2C(C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O2S/c1-3-4-13-26-23(28)20-14-18-17-7-5-6-8-19(17)25-21(18)22(27(20)24(26)30)15-9-11-16(29-2)12-10-15/h5-12,20,22,25H,3-4,13-14H2,1-2H3
• InChIKey: HRAPBLQFMWUHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-butyl-10-(4-methoxyphenyl)-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: 13-butyl-10-(4-methoxyphenyl)-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: 164250602
• PubChem CID: 4257126

CALCULATED PROPERTIES

• Acid pKa: 14.870732
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.83255
• LogD (pH = 7.4): 4.83255
• Log P: 4.83255
• Molar Refractivity: 122.0815 cm^3
• Polarizability: 48.56927 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds