ethyl 2-({4-[2-(3-chlorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl}(methyl)amino)acetate

• ChemBase ID: 787214
• Molecular Formular: C23H26ClN3O3S
• Molecular Mass: 459.98884
• Monoisotopic Mass: 459.13834039
• SMILES: c12c(ncn(c2=O)CCc2cc(Cl)ccc2)sc2c1CCC(C2)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C23H26ClN3O3S/c1-3-30-20(28)13-26(2)17-7-8-18-19(12-17)31-22-21(18)23(29)27(14-25-22)10-9-15-5-4-6-16(24)11-15/h4-6,11,14,17H,3,7-10,12-13H2,1-2H3
• InChIKey: FLNAYBUWHZJPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({4-[2-(3-chlorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}(methyl)amino)acetate
• IUPAC Traditional name: ethyl 2-({4-[2-(3-chlorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}(methyl)amino)acetate
• Synonyms: ethyl N-{3-[2-(3-chlorophenyl)ethyl]-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl}-N-methylglycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2201521
• LogD (pH = 7.4): 4.3281546
• Log P: 4.3994417
• Molar Refractivity: 124.6095 cm^3
• Polarizability: 46.81978 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.24
• LOG S: -5.3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6