5-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase ID: 609311
• Molecular Formular: C17H15N3O2S2
• Molecular Mass: 357.4499
• Monoisotopic Mass: 357.06056874
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C17H15N3O2S2/c1-23-13-3-2-12-10-19(5-4-11(12)8-13)16(22)14-9-15(21)18-17-20(14)6-7-24-17/h2-3,6-9H,4-5,10H2,1H3
• InChIKey: FUWLBHDQTHZRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC Traditional name: 5-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• Synonyms: 5-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.245125
• LogD (pH = 7.4): 2.2451253
• Log P: 2.2451253
• Molar Refractivity: 99.6153 cm^3
• Polarizability: 37.1976 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.72
• LOG S: -3.27
• Polar Surface Area: 54.68 Å^2
• Rotatable Bonds: 2