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

• ChemBase ID: 190352
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: n12c(C3CN(C(=S)NC(=O)c4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H21N3O3S/c1-26-16-7-5-14(6-8-16)19(25)21-20(27)22-10-13-9-15(12-22)17-3-2-4-18(24)23(17)11-13/h2-8,13,15H,9-12H2,1H3,(H,21,25,27)
• InChIKey: WDBPBHIDKXMEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246262
• PubChem CID: 16397505

CALCULATED PROPERTIES

• Acid pKa: 14.032884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5715237
• LogD (pH = 7.4): 1.5715239
• Log P: 1.5715241
• Molar Refractivity: 109.8614 cm^3
• Polarizability: 40.89376 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds