tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

• ChemBase ID: 127935
• Molecular Formular: C23H25ClN4O2S
• Molecular Mass: 456.9882
• Monoisotopic Mass: 456.13867474
• SMILES: Cc1sc2n3c(C)nnc3C(CC(=O)OC(C)(C)C)N=C(c2c1C)c1ccc(Cl)cc1
• Canonical SMILES: O=C(OC(C)(C)C)CC1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C
• InChI: InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
• InChIKey: DNVXATUJJDPFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^2,^6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^2,^6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• Synonyms: JQ1

Database IDs

• CAS Number: 1268524-70-4
• PubChem SID: 162222251
• PubChem CID: 46907787; 49871817
• Wikipedia Title: JQ1

CALCULATED PROPERTIES

• Acid pKa: 16.630348
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8049254
• LogD (pH = 7.4): 3.8387513
• Log P: 3.8392
• Molar Refractivity: 134.3462 cm^3
• Polarizability: 46.769653 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true