ethyl 2-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}-3-phenylpropanoate

• ChemBase ID: 201460
• Molecular Formular: C23H27N3O3S
• Molecular Mass: 425.54378
• Monoisotopic Mass: 425.17731274
• SMILES: n12c(C3CN(C(=S)NC(C(=O)OCC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)C(NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O3S/c1-2-29-22(28)19(12-16-7-4-3-5-8-16)24-23(30)25-13-17-11-18(15-25)20-9-6-10-21(27)26(20)14-17/h3-10,17-19H,2,11-15H2,1H3,(H,24,30)
• InChIKey: RHXCZTGKYSMARR-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}-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164257370
• PubChem CID: 16399853

CALCULATED PROPERTIES

• Acid pKa: 13.893151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3158643
• LogD (pH = 7.4): 2.3158643
• Log P: 2.3158648
• Molar Refractivity: 122.7737 cm^3
• Polarizability: 46.647617 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds