(2S)-8-(4-ethylphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 208808
• Molecular Formular: C29H27N3O2S
• Molecular Mass: 481.60858
• Monoisotopic Mass: 481.18239812
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(SC)cc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)SC
• InChI: InChI=1S/C29H27N3O2S/c1-4-18-9-11-19(12-10-18)23-17-31-28(34)32(20-13-15-21(35-3)16-14-20)27(33)29(31,2)26-25(23)22-7-5-6-8-24(22)30-26/h5-16,23,30H,4,17H2,1-3H3/t23?,29-/m0/s1
• InChIKey: OLLCXFHIWPVWNO-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(4-ethylphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-8-(4-ethylphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164264718
• PubChem CID: 16402440

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 14.900775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.167921
• LogD (pH = 7.4): 6.167921
• Log P: 6.167921
• Molar Refractivity: 140.9296 cm^3
• Polarizability: 55.220978 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds