5-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 187787
• Molecular Formular: C25H26Cl2N4O3S
• Molecular Mass: 533.46994
• Monoisotopic Mass: 532.11026707
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(Cc1c(Cl)cccc1Cl)CN1CC2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: S=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H26Cl2N4O3S/c1-28-22(33)25(23(34)29(2)24(28)35,10-17-18(26)5-3-6-19(17)27)14-30-11-15-9-16(13-30)20-7-4-8-21(32)31(20)12-15/h3-8,15-16H,9-14H2,1-2H3/t15-,16?/m1/s1
• InChIKey: NWAGSDVYYITWJG-AAFJCEBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164243697
• PubChem CID: 16396897

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35767347
• LogD (pH = 7.4): 2.0944219
• Log P: 3.2926414
• Molar Refractivity: 142.8766 cm^3
• Polarizability: 54.292667 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds