5-chloro-N-cyclopropyl-15-methyl-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase ID: 572268
• Molecular Formular: C22H19ClN2O2S2
• Molecular Mass: 442.98146
• Monoisotopic Mass: 442.05764754
• SMILES: c12c(C(=O)NC3CC3)c(=O)cc(n1c1c(SC(C2)c2cscc2)cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)NC1CC1)c1cscc1
• InChI: InChI=1S/C22H19ClN2O2S2/c1-12-8-18(26)21(22(27)24-15-3-4-15)17-10-19(13-6-7-28-11-13)29-20-9-14(23)2-5-16(20)25(12)17/h2,5-9,11,15,19H,3-4,10H2,1H3,(H,24,27)
• InChIKey: LDPQPJXACLSOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-cyclopropyl-15-methyl-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC Traditional name: 5-chloro-N-cyclopropyl-15-methyl-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• Synonyms: 3-chloro-N-cyclopropyl-11-methyl-9-oxo-6-(3-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3932877
• LogD (pH = 7.4): 4.3932877
• Log P: 4.3932877
• Molar Refractivity: 122.2507 cm^3
• Polarizability: 45.33898 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.57
• LOG S: -5.72
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 3