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

• ChemBase ID: 187828
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: c12C(CC(=O)c3sccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cccs2)C)cc2c1OCO2
• InChI: InChI=1S/C18H19NO4S/c1-19-6-5-11-8-14-17(23-10-22-14)18(21-2)16(11)12(19)9-13(20)15-4-3-7-24-15/h3-4,7-8,12H,5-6,9-10H2,1-2H3
• InChIKey: PMZKRRGWVUGHGX-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-(thiophen-2-yl)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-(thiophen-2-yl)ethanone

Database IDs

• PubChem SID: 164243738
• PubChem CID: 3756835

CALCULATED PROPERTIES

• Acid pKa: 14.248969
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8293561
• LogD (pH = 7.4): 2.8114038
• Log P: 2.8619769
• Molar Refractivity: 91.3016 cm^3
• Polarizability: 35.41981 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds