(15S)-13-ethyl-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: 183354
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: C1(=S)N2[C@H](C(=O)N1CC)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=S)CC
• InChI: InChI=1S/C22H21N3O2S/c1-3-24-21(26)18-12-16-15-6-4-5-7-17(15)23-19(16)20(25(18)22(24)28)13-8-10-14(27-2)11-9-13/h4-11,18,20,23H,3,12H2,1-2H3/t18-,20?/m0/s1
• InChIKey: ACPNRJVOOYLSTI-LROBGIAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-ethyl-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: (15S)-13-ethyl-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: 164239264
• PubChem CID: 16395685

CALCULATED PROPERTIES

• Acid pKa: 14.87098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8654592
• LogD (pH = 7.4): 3.8654592
• Log P: 3.8654592
• Molar Refractivity: 112.9565 cm^3
• Polarizability: 44.87799 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds