(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[(E)-(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]prop-2-enamide

• ChemBase ID: 194745
• Molecular Formular: C22H21N3O4S
• Molecular Mass: 423.48484
• Monoisotopic Mass: 423.12527717
• SMILES: n12c([C@H]3CN(C(=S)NC(=O)/C=C/c4cc5c(OCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(=S)N1C[C@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O4S/c26-20(7-5-14-4-6-18-19(9-14)29-13-28-18)23-22(30)24-10-15-8-16(12-24)17-2-1-3-21(27)25(17)11-15/h1-7,9,15-16H,8,10-13H2,(H,23,26,30)/b7-5+/t15?,16-/m1/s1
• InChIKey: BKDMEXMJGFNXGE-XBAOGTGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[(E)-(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[(E)-(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]prop-2-enamide

Database IDs

• PubChem SID: 164250655
• PubChem CID: 1748504

CALCULATED PROPERTIES

• Acid pKa: 9.896539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8576692
• LogD (pH = 7.4): 1.8563201
• Log P: 1.8576865
• Molar Refractivity: 118.9108 cm^3
• Polarizability: 44.577682 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds