(2S)-8-(2-methoxyphenyl)-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: 210036
• Molecular Formular: C28H25N3O3S
• Molecular Mass: 483.5814
• Monoisotopic Mass: 483.16166268
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(SC)cc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: CSc1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C28H25N3O3S/c1-28-25-24(20-9-4-6-10-22(20)29-25)21(19-8-5-7-11-23(19)34-2)16-30(28)27(33)31(26(28)32)17-12-14-18(35-3)15-13-17/h4-15,21,29H,16H2,1-3H3/t21?,28-/m0/s1
• InChIKey: GMIKHIRTVYMWHV-QVWGJOIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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: 164265946
• PubChem CID: 16403080

CALCULATED PROPERTIES

• Acid pKa: 14.899626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.05226
• LogD (pH = 7.4): 5.05226
• Log P: 5.05226
• Molar Refractivity: 137.7506 cm^3
• Polarizability: 54.110893 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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