2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 418382
• Molecular Formular: C16H18N2O2S2
• Molecular Mass: 334.45632
• Monoisotopic Mass: 334.08096983
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)Cc2c(C(C1)O)cccc2
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O2S2/c1-2-21-16-17-12(10-22-16)7-15(20)18-8-11-5-3-4-6-13(11)14(19)9-18/h3-6,10,14,19H,2,7-9H2,1H3
• InChIKey: BYVPYOROYOVCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: 2-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.034659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7068923
• LogD (pH = 7.4): 2.706909
• Log P: 2.7069094
• Molar Refractivity: 89.9773 cm^3
• Polarizability: 34.766525 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.67
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4