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

• ChemBase ID: 194562
• Molecular Formular: C19H19N3O2S2
• Molecular Mass: 385.50306
• Monoisotopic Mass: 385.09186886
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)/C=C/c4sccc4)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/c1cccs1
• InChI: InChI=1S/C19H19N3O2S2/c23-17(7-6-15-3-2-8-26-15)20-19(25)21-10-13-9-14(12-21)16-4-1-5-18(24)22(16)11-13/h1-8,13-14H,9-12H2,(H,20,23,25)/b7-6+/t13-,14-/m1/s1
• InChIKey: DKBPNSNKESPGAW-JLVOYYQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250472
• PubChem CID: 1748141

CALCULATED PROPERTIES

• Acid pKa: 9.89318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.147317
• LogD (pH = 7.4): 2.1459575
• Log P: 2.1473343
• Molar Refractivity: 110.0338 cm^3
• Polarizability: 40.76389 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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