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

• ChemBase ID: 834724
• Molecular Formular: C23H25ClN4O2S
• Molecular Mass: 456.9882
• Monoisotopic Mass: 456.13867474
• SMILES: c12c(ncn(c1=O)Cc1c(Cl)cccc1)sc1c2CCC(C1)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O2S/c24-19-5-2-1-4-16(19)13-28-14-25-22-21(23(28)30)18-7-6-17(12-20(18)31-22)27-9-3-8-26(15-29)10-11-27/h1-2,4-5,14-15,17H,3,6-13H2
• InChIKey: IAWJXYUSTPGUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7595449
• LogD (pH = 7.4): 2.5224068
• Log P: 3.2153702
• Molar Refractivity: 124.9484 cm^3
• Polarizability: 46.533295 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.26
• LOG S: -2.52
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3