2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)sulfanyl]-1H-1,3-benzodiazole

• ChemBase ID: 199702
• Molecular Formular: C22H21N3O3S
• Molecular Mass: 407.48544
• Monoisotopic Mass: 407.13036255
• SMILES: c12c(c3c(cc1CCN(C2C#CCSc1nc2c([nH]1)cccc2)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCSc2nc3c([nH]2)cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C22H21N3O3S/c1-25-10-9-14-12-18-20(28-13-27-18)21(26-2)19(14)17(25)8-5-11-29-22-23-15-6-3-4-7-16(15)24-22/h3-4,6-7,12,17H,9-11,13H2,1-2H3,(H,23,24)
• InChIKey: BMYNTGHTXHBDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)sulfanyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)sulfanyl]-1H-1,3-benzodiazole

Database IDs

• PubChem SID: 164255612
• PubChem CID: 3830550

CALCULATED PROPERTIES

• Acid pKa: 10.358155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4750621
• LogD (pH = 7.4): 4.2243257
• Log P: 4.2503724
• Molar Refractivity: 113.6549 cm^3
• Polarizability: 44.79658 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds