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

• ChemBase ID: 194919
• Molecular Formular: C23H27N3O3S
• Molecular Mass: 425.54378
• Monoisotopic Mass: 425.17731274
• SMILES: n12c([C@@H]3CN(C(=S)Nc4ccc(C(=O)OCCCC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N3O3S/c1-2-3-11-29-22(28)17-7-9-19(10-8-17)24-23(30)25-13-16-12-18(15-25)20-5-4-6-21(27)26(20)14-16/h4-10,16,18H,2-3,11-15H2,1H3,(H,24,30)/t16?,18-/m0/s1
• InChIKey: CZEONOIBXLNPRL-DAFXYXGESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250829
• PubChem CID: 1798441

CALCULATED PROPERTIES

• Acid pKa: 9.306953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.454969
• LogD (pH = 7.4): 3.4499536
• Log P: 3.4550333
• Molar Refractivity: 125.5158 cm^3
• Polarizability: 46.613636 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