3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}azetidin-3-yl)pyridine

• ChemBase ID: 671991
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)[nH]c2c(c1)scc2
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C15H13N3OS/c19-15(13-6-14-12(17-13)3-5-20-14)18-8-11(9-18)10-2-1-4-16-7-10/h1-7,11,17H,8-9H2
• InChIKey: BZHYIEJJMUKADW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}azetidin-3-yl)pyridine
• IUPAC Traditional name: 3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}azetidin-3-yl)pyridine
• Synonyms: 5-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-4H-thieno[3,2-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.811829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3757985
• LogD (pH = 7.4): 1.457762
• Log P: 1.4604393
• Molar Refractivity: 78.0346 cm^3
• Polarizability: 30.502207 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.96
• LOG S: -0.79
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2