3-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenyl)pyrrolidine

• ChemBase ID: 573508
• Molecular Formular: C18H20N2OS
• Molecular Mass: 312.4292
• Monoisotopic Mass: 312.12963427
• SMILES: N1(C(=O)c2c(C3CNCC3)cccc2)Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C18H20N2OS/c21-18(20-9-6-17-14(12-20)7-10-22-17)16-4-2-1-3-15(16)13-5-8-19-11-13/h1-4,7,10,13,19H,5-6,8-9,11-12H2
• InChIKey: IPRWMTGHKNFEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenyl)pyrrolidine
• IUPAC Traditional name: 3-(2-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenyl)pyrrolidine
• Synonyms: 5-[2-(3-pyrrolidinyl)benzoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5477362
• LogD (pH = 7.4): -0.18300742
• Log P: 2.6869311
• Molar Refractivity: 90.5953 cm^3
• Polarizability: 34.278946 Å^3
• Polar Surface Area: 32.34 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: 1.45
• LOG S: -2.72
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2