2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 189631
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: c12C(CC(=O)c3ccc(SC)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(cc2)SC)C)cc2c1OCO2
• InChI: InChI=1S/C21H23NO4S/c1-22-9-8-14-10-18-20(26-12-25-18)21(24-2)19(14)16(22)11-17(23)13-4-6-15(27-3)7-5-13/h4-7,10,16H,8-9,11-12H2,1-3H3
• InChIKey: ZYKOXUBQWKOMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-[4-(methylsulfanyl)phenyl]ethanone

Database IDs

• PubChem SID: 164245541
• PubChem CID: 4667610

CALCULATED PROPERTIES

• Acid pKa: 15.391487
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2551591
• LogD (pH = 7.4): 3.47925
• Log P: 3.5773127
• Molar Refractivity: 107.1706 cm^3
• Polarizability: 41.60677 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds