ethyl 2-chloro-5-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}benzoate

• ChemBase ID: 201767
• Molecular Formular: C21H22ClN3O3S
• Molecular Mass: 431.93568
• Monoisotopic Mass: 431.10704026
• SMILES: n12c(C3CN(C(=S)Nc4cc(C(=O)OCC)c(cc4)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22ClN3O3S/c1-2-28-20(27)16-9-15(6-7-17(16)22)23-21(29)24-10-13-8-14(12-24)18-4-3-5-19(26)25(18)11-13/h3-7,9,13-14H,2,8,10-12H2,1H3,(H,23,29)
• InChIKey: DISNQCMLSLXUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}benzoate
• IUPAC Traditional name: ethyl 2-chloro-5-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]benzoate

Database IDs

• PubChem SID: 164257677
• PubChem CID: 16399924

CALCULATED PROPERTIES

• Acid pKa: 9.208132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.091906
• LogD (pH = 7.4): 3.08562
• Log P: 3.091987
• Molar Refractivity: 121.1956 cm^3
• Polarizability: 44.831738 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