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

• ChemBase ID: 219847
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: n12c([C@@H]3CN(C(=S)Nc4c(C(=O)OC)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)c1ccccc1NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H21N3O3S/c1-26-19(25)15-5-2-3-6-16(15)21-20(27)22-10-13-9-14(12-22)17-7-4-8-18(24)23(17)11-13/h2-8,13-14H,9-12H2,1H3,(H,21,27)
• InChIKey: NUJLNSHYAIENKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275757
• PubChem CID: 17571729

CALCULATED PROPERTIES

• Acid pKa: 9.163424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7810447
• LogD (pH = 7.4): 2.7740831
• Log P: 2.7811341
• Molar Refractivity: 111.6422 cm^3
• Polarizability: 41.093136 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds