(5E)-1-ethyl-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: 194315
• Molecular Formular: C20H24N4O5S
• Molecular Mass: 432.49336
• Monoisotopic Mass: 432.14674089
• SMILES: N1(C(=S)NC(=O)/C(=C\NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)CC
• Canonical SMILES: CCN1C(=S)NC(=O)/C(=C\NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C20H24N4O5S/c1-4-24-19(26)12(18(25)22-20(24)30)8-21-9-13-15-11(5-6-23(13)2)7-14-16(17(15)27-3)29-10-28-14/h7-8,13,21H,4-6,9-10H2,1-3H3,(H,22,25,30)/b12-8+
• InChIKey: UNKSUKDDVDDQEP-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-1-ethyl-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-ethyl-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: 164250225
• PubChem CID: 16398293

CALCULATED PROPERTIES

• Acid pKa: 7.727158
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.18271011
• LogD (pH = 7.4): 0.8768734
• Log P: 0.8579019
• Molar Refractivity: 114.2403 cm^3
• Polarizability: 44.196545 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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