10-(4-methoxyphenyl)-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: 194729
• Molecular Formular: C23H23N3O2S
• Molecular Mass: 405.51262
• Monoisotopic Mass: 405.15109799
• SMILES: C1(=S)N2C(C(=O)N1CCC)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• Canonical SMILES: CCCN1C(=O)C2N(C1=S)C(c1ccc(cc1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C23H23N3O2S/c1-3-12-25-22(27)19-13-17-16-6-4-5-7-18(16)24-20(17)21(26(19)23(25)29)14-8-10-15(28-2)11-9-14/h4-11,19,21,24H,3,12-13H2,1-2H3
• InChIKey: VWNGVMVVCYURIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164250639
• PubChem CID: 3694810

CALCULATED PROPERTIES

• Acid pKa: 14.870741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3879814
• LogD (pH = 7.4): 4.3879814
• Log P: 4.3879814
• Molar Refractivity: 117.4805 cm^3
• Polarizability: 46.72358 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds