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

• ChemBase ID: 400004
• Molecular Formular: C23H23ClN4OS2
• Molecular Mass: 471.03792
• Monoisotopic Mass: 470.10018106
• SMILES: c12c(ncn(c1=O)C(c1nc(sc1)C)C)sc1c2CCC(C1)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)C(c1csc(n1)C)C
• InChI: InChI=1S/C23H23ClN4OS2/c1-13(19-11-30-14(2)27-19)28-12-26-22-21(23(28)29)18-7-6-17(9-20(18)31-22)25-10-15-4-3-5-16(24)8-15/h3-5,8,11-13,17,25H,6-7,9-10H2,1-2H3
• InChIKey: VUOOKPZGBNZKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[(3-chlorophenyl)methyl]amino}-4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-{[(3-chlorophenyl)methyl]amino}-4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-[(3-chlorobenzyl)amino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7224789
• LogD (pH = 7.4): 2.8259559
• Log P: 4.903614
• Molar Refractivity: 127.1909 cm^3
• Polarizability: 47.805466 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -6.51
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5