(1S,9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 201156
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cc5c(OCCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21N3O3S/c24-19-3-1-2-16-14-8-13(11-23(16)19)10-22(12-14)20(27)21-15-4-5-17-18(9-15)26-7-6-25-17/h1-5,9,13-14H,6-8,10-12H2,(H,21,27)
• InChIKey: HGPBBNDHVWKVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164257066
• PubChem CID: 1759171

CALCULATED PROPERTIES

• Acid pKa: 9.271172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6407199
• LogD (pH = 7.4): 1.635277
• Log P: 1.6407897
• Molar Refractivity: 110.5743 cm^3
• Polarizability: 40.980785 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds