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

• ChemBase ID: 199618
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: n12c(C3CN(C(=S)Nc4ccc(CC(=O)OC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)Cc1ccc(cc1)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O3S/c1-27-20(26)10-14-5-7-17(8-6-14)22-21(28)23-11-15-9-16(13-23)18-3-2-4-19(25)24(18)12-15/h2-8,15-16H,9-13H2,1H3,(H,22,28)
• InChIKey: CXLQVJMSLUADPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255528
• PubChem CID: 16399436

CALCULATED PROPERTIES

• Acid pKa: 9.395377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.911247
• LogD (pH = 7.4): 1.9071509
• Log P: 1.9112996
• Molar Refractivity: 115.6936 cm^3
• Polarizability: 42.957653 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