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

• ChemBase ID: 191529
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: n12c(C3CN(C(=S)NC(=O)c4cc(ccc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cccc(c1)C(=O)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H21N3O2S/c1-13-4-2-5-15(8-13)19(25)21-20(26)22-10-14-9-16(12-22)17-6-3-7-18(24)23(17)11-14/h2-8,14,16H,9-12H2,1H3,(H,21,25,26)
• InChIKey: CGJUPDFDFDIZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide
• IUPAC Traditional name: 3-methyl-N-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide

Database IDs

• PubChem SID: 164247439
• PubChem CID: 16397676

CALCULATED PROPERTIES

• Acid pKa: 13.933561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2426164
• LogD (pH = 7.4): 2.2426164
• Log P: 2.242617
• Molar Refractivity: 108.4394 cm^3
• Polarizability: 40.136837 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds