N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}thiophene-2-carboxamide

• ChemBase ID: 222129
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1sccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1cccs1
• InChI: InChI=1S/C17H18N2O4S/c1-19-6-5-10-11(8-19)14(21-2)16-15(22-9-23-16)13(10)18-17(20)12-4-3-7-24-12/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,20)
• InChIKey: JWLONGFGOYYWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}thiophene-2-carboxamide

Database IDs

• PubChem SID: 164278039
• PubChem CID: 39377683

CALCULATED PROPERTIES

• Acid pKa: 9.464404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1941495
• LogD (pH = 7.4): 2.3403578
• Log P: 2.4248595
• Molar Refractivity: 92.5638 cm^3
• Polarizability: 34.727108 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds