(5E)-1-(4-bromophenyl)-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 194317
• Molecular Formular: C24H23BrN4O5S
• Molecular Mass: 559.43222
• Monoisotopic Mass: 558.05725286
• SMILES: N1(C(=S)NC(=O)/C(=C\NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1ccc(cc1)Br
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C/2\C(=O)NC(=S)N(C2=O)c2ccc(cc2)Br)C)cc2c1OCO2
• InChI: InChI=1S/C24H23BrN4O5S/c1-28-8-7-13-9-18-20(34-12-33-18)21(32-2)19(13)17(28)11-26-10-16-22(30)27-24(35)29(23(16)31)15-5-3-14(25)4-6-15/h3-6,9-10,17,26H,7-8,11-12H2,1-2H3,(H,27,30,35)/b16-10+
• InChIKey: CPGSATOWKWGYHF-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-1-(4-bromophenyl)-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: (5E)-1-(4-bromophenyl)-5-{[({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164250227
• PubChem CID: 5896550

CALCULATED PROPERTIES

• Acid pKa: 6.6692624
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8819078
• LogD (pH = 7.4): 2.718888
• Log P: 2.7970433
• Molar Refractivity: 136.8921 cm^3
• Polarizability: 52.869865 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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