5-[(2-ethoxyphenyl)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: 187691
• Molecular Formular: C27H32N4O4S
• Molecular Mass: 508.63238
• Monoisotopic Mass: 508.21442652
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(Cc1c(OCC)cccc1)CN1CC2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: CCOc1ccccc1CC1(CN2C[C@H]3CC(C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=S)N(C1=O)C
• InChI: InChI=1S/C27H32N4O4S/c1-4-35-22-10-6-5-8-19(22)13-27(24(33)28(2)26(36)29(3)25(27)34)17-30-14-18-12-20(16-30)21-9-7-11-23(32)31(21)15-18/h5-11,18,20H,4,12-17H2,1-3H3/t18-,20?/m1/s1
• InChIKey: DKNNYRRNKCQRQK-QSVWIEALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-ethoxyphenyl)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-ethoxyphenyl)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: 164243601
• PubChem CID: 16396880

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0868034
• LogD (pH = 7.4): 0.240188
• Log P: 2.2836888
• Molar Refractivity: 144.4788 cm^3
• Polarizability: 54.87772 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds