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

• ChemBase ID: 194717
• Molecular Formular: C21H24N4O5S
• Molecular Mass: 444.50406
• Monoisotopic Mass: 444.14674089
• SMILES: N1(C(=S)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)CC=C
• Canonical SMILES: C=CCN1C(=S)NC(=O)/C(=C/NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C21H24N4O5S/c1-4-6-25-20(27)13(19(26)23-21(25)31)9-22-10-14-16-12(5-7-24(14)2)8-15-17(18(16)28-3)30-11-29-15/h4,8-9,14,22H,1,5-7,10-11H2,2-3H3,(H,23,26,31)/b13-9-
• InChIKey: OVRNIVRDIZVVTQ-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250627
• PubChem CID: 16398381

CALCULATED PROPERTIES

• Acid pKa: 7.720046
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.19168228
• LogD (pH = 7.4): 1.2485008
• Log P: 1.2309189
• Molar Refractivity: 118.6544 cm^3
• Polarizability: 45.78543 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds