2,6-dimethoxy-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide

• ChemBase ID: 194185
• Molecular Formular: C21H23N3O4S
• Molecular Mass: 413.49002
• Monoisotopic Mass: 413.14092723
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4c(OC)cccc4OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cccc(c1C(=O)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C21H23N3O4S/c1-27-16-6-4-7-17(28-2)19(16)20(26)22-21(29)23-10-13-9-14(12-23)15-5-3-8-18(25)24(15)11-13/h3-8,13-14H,9-12H2,1-2H3,(H,22,26,29)/t13-,14-/m1/s1
• InChIKey: VLZRAAIOWQWWGS-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide
• IUPAC Traditional name: 2,6-dimethoxy-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide

Database IDs

• PubChem SID: 164250095
• PubChem CID: 16398259

CALCULATED PROPERTIES

• Acid pKa: 13.089499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4138511
• LogD (pH = 7.4): 1.4138508
• Log P: 1.4138529
• Molar Refractivity: 116.3246 cm^3
• Polarizability: 43.427082 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds