(15S)-10-(2H-1,3-benzodioxol-5-yl)-13-ethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 185133
• Molecular Formular: C22H19N3O3S
• Molecular Mass: 405.46956
• Monoisotopic Mass: 405.11471248
• SMILES: C1(=S)N2C(c3c(C[C@H]2C(=O)N1CC)c1c([nH]3)cccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCN1C(=O)[C@H]2N(C1=S)C(c1ccc3c(c1)OCO3)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C22H19N3O3S/c1-2-24-21(26)16-10-14-13-5-3-4-6-15(13)23-19(14)20(25(16)22(24)29)12-7-8-17-18(9-12)28-11-27-17/h3-9,16,20,23H,2,10-11H2,1H3/t16-,20?/m0/s1
• InChIKey: XNVVWACSNFHGPK-DJZRFWRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10-(2H-1,3-benzodioxol-5-yl)-13-ethyl-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: (15S)-10-(2H-1,3-benzodioxol-5-yl)-13-ethyl-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: 164241043
• PubChem CID: 16396191

CALCULATED PROPERTIES

• Acid pKa: 14.870959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.646364
• LogD (pH = 7.4): 3.646364
• Log P: 3.646364
• Molar Refractivity: 112.2602 cm^3
• Polarizability: 44.79865 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds