ethyl 2-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}acetate

• ChemBase ID: 202775
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: n12c(C3CN(C(=S)NCC(=O)OCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)CNC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H21N3O3S/c1-2-22-15(21)7-17-16(23)18-8-11-6-12(10-18)13-4-3-5-14(20)19(13)9-11/h3-5,11-12H,2,6-10H2,1H3,(H,17,23)
• InChIKey: BACYTRKVBZRSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}acetate
• IUPAC Traditional name: ethyl 2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]acetate

Database IDs

• PubChem SID: 164258685
• PubChem CID: 16400348

CALCULATED PROPERTIES

• Acid pKa: 13.991637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09077377
• LogD (pH = 7.4): 0.09077369
• Log P: 0.090774104
• Molar Refractivity: 93.6608 cm^3
• Polarizability: 35.228226 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds