5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-({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: 189512
• Molecular Formular: C27H31BrN4O5S
• Molecular Mass: 603.52784
• Monoisotopic Mass: 602.11985311
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(CN1CC2c3n(c(=O)ccc3)CC(C2)C1)Cc1cc(c(c(c1)OCC)O)Br
• Canonical SMILES: CCOc1cc(cc(c1O)Br)CC1(CN2CC3CC(C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=S)N(C1=O)C
• InChI: InChI=1S/C27H31BrN4O5S/c1-4-37-21-10-16(9-19(28)23(21)34)11-27(24(35)29(2)26(38)30(3)25(27)36)15-31-12-17-8-18(14-31)20-6-5-7-22(33)32(20)13-17/h5-7,9-10,17-18,34H,4,8,11-15H2,1-3H3
• InChIKey: YOLQANLNDICHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-({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-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-({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: 164245422
• PubChem CID: 3578343

CALCULATED PROPERTIES

• Acid pKa: 8.416382
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5775105
• LogD (pH = 7.4): 0.8156144
• Log P: 1.6991134
• Molar Refractivity: 154.0825 cm^3
• Polarizability: 58.28871 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds