ethyl 3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}benzoate

• ChemBase ID: 194706
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cc(C(=O)OCC)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O3S/c1-2-27-20(26)15-5-3-6-17(10-15)22-21(28)23-11-14-9-16(13-23)18-7-4-8-19(25)24(18)12-14/h3-8,10,14,16H,2,9,11-13H2,1H3,(H,22,28)/t14?,16-/m0/s1
• InChIKey: QFRIMFRVCAMVAJ-WMCAAGNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}benzoate
• IUPAC Traditional name: ethyl 3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]benzoate

Database IDs

• PubChem SID: 164250616
• PubChem CID: 1748416

CALCULATED PROPERTIES

• Acid pKa: 9.2442045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4878678
• LogD (pH = 7.4): 2.4820788
• Log P: 2.4879422
• Molar Refractivity: 116.3908 cm^3
• Polarizability: 42.931656 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