N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]furan-2-carboxamide

• ChemBase ID: 194171
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4occc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C17H17N3O3S/c21-15-5-1-3-13-12-7-11(9-20(13)15)8-19(10-12)17(24)18-16(22)14-4-2-6-23-14/h1-6,11-12H,7-10H2,(H,18,22,24)/t11-,12-/m1/s1
• InChIKey: LYCCSINVAQPIEZ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]furan-2-carboxamide

Database IDs

• PubChem SID: 164250081
• PubChem CID: 16398252

CALCULATED PROPERTIES

• Acid pKa: 14.204537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.789442
• LogD (pH = 7.4): 0.78944194
• Log P: 0.7894421
• Molar Refractivity: 95.7891 cm^3
• Polarizability: 35.27009 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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