1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 200449
• Molecular Formular: C16H19N3O3S2
• Molecular Mass: 365.47036
• Monoisotopic Mass: 365.08678348
• SMILES: N1([C@@H](c2c(cc(c(c2)OC)O)CC1)C)C(=O)CSc1sc(nn1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H19N3O3S2/c1-9-12-7-14(22-3)13(20)6-11(12)4-5-19(9)15(21)8-23-16-18-17-10(2)24-16/h6-7,9,20H,4-5,8H2,1-3H3/t9-/m1/s1
• InChIKey: VXUSXFIMAAPAHC-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

Database IDs

• PubChem SID: 164256359
• PubChem CID: 1757904

CALCULATED PROPERTIES

• Acid pKa: 9.847852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7105612
• LogD (pH = 7.4): 1.7090472
• Log P: 1.7105827
• Molar Refractivity: 96.695 cm^3
• Polarizability: 36.3909 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Conformers (2:1)
• Classification: Derivatives & analogs of Natural Compounds