5-chloro-15-methyl-9-(5-methylthiophen-2-yl)-12-(pyrrolidine-1-carbonyl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase ID: 714271
• Molecular Formular: C24H23ClN2O2S2
• Molecular Mass: 471.03462
• Monoisotopic Mass: 470.08894767
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2sc(cc2)C)cc(cc1)Cl)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)N1CCCC1)c1ccc(s1)C
• InChI: InChI=1S/C24H23ClN2O2S2/c1-14-11-19(28)23(24(29)26-9-3-4-10-26)18-13-22(20-8-5-15(2)30-20)31-21-12-16(25)6-7-17(21)27(14)18/h5-8,11-12,22H,3-4,9-10,13H2,1-2H3
• InChIKey: CNYJMQORGXRBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-15-methyl-9-(5-methylthiophen-2-yl)-12-(pyrrolidine-1-carbonyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC Traditional name: 5-chloro-15-methyl-9-(5-methylthiophen-2-yl)-12-(pyrrolidine-1-carbonyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• Synonyms: 3-chloro-11-methyl-6-(5-methyl-2-thienyl)-8-(1-pyrrolidinylcarbonyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3354964
• LogD (pH = 7.4): 5.335497
• Log P: 5.335497
• Molar Refractivity: 132.3946 cm^3
• Polarizability: 48.936836 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.29
• LOG S: -6.01
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 2