3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 489578
• Molecular Formular: C23H21NO3S
• Molecular Mass: 391.48274
• Monoisotopic Mass: 391.12421454
• SMILES: N1(C(=O)CC(c2cc3c(OCO3)cc2)c2ccccc2)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C23H21NO3S/c25-23(24-10-8-22-18(14-24)9-11-28-22)13-19(16-4-2-1-3-5-16)17-6-7-20-21(12-17)27-15-26-20/h1-7,9,11-12,19H,8,10,13-15H2
• InChIKey: FMTFTXIKLYJMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4172716
• LogD (pH = 7.4): 4.4172716
• Log P: 4.4172716
• Molar Refractivity: 108.9152 cm^3
• Polarizability: 42.15037 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.97
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4