12-(2-methoxyethyl)-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase ID: 659739
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c12sc3c(c1CCNC2=O)cc(cc3)CCOC
• Canonical SMILES: COCCc1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C14H15NO2S/c1-17-7-5-9-2-3-12-11(8-9)10-4-6-15-14(16)13(10)18-12/h2-3,8H,4-7H2,1H3,(H,15,16)
• InChIKey: RKAOJGGLDHEBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(2-methoxyethyl)-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC Traditional name: 12-(2-methoxyethyl)-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• Synonyms: 6-(2-methoxyethyl)-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2206745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2603528
• LogD (pH = 7.4): 2.2603528
• Log P: 2.2603528
• Molar Refractivity: 72.789 cm^3
• Polarizability: 28.429726 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -3.5
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3