(9S)-N-{bicyclo[2.2.1]hept-5-en-2-yl}-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 202562
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: n12c(C3CN(C(=S)NC4C5C=CC(C4)C5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)NC1CC2CC1C=C2
• InChI: InChI=1S/C19H23N3OS/c23-18-3-1-2-17-15-7-13(10-22(17)18)9-21(11-15)19(24)20-16-8-12-4-5-14(16)6-12/h1-5,12-16H,6-11H2,(H,20,24)
• InChIKey: BEZLPZKFPUFLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-N-{bicyclo[2.2.1]hept-5-en-2-yl}-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (9S)-N-{bicyclo[2.2.1]hept-5-en-2-yl}-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164258472
• PubChem CID: 16400226

CALCULATED PROPERTIES

• Acid pKa: 14.136234
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2911347
• LogD (pH = 7.4): 1.2911347
• Log P: 1.2911351
• Molar Refractivity: 102.8063 cm^3
• Polarizability: 38.27525 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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