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

• ChemBase ID: 199568
• Molecular Formular: C18H23N3O5S
• Molecular Mass: 393.45732
• Monoisotopic Mass: 393.13584185
• SMILES: n12c(C3CN(C(=S)NC(CC(=O)OC)C(=O)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)CC(C(=O)OC)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H23N3O5S/c1-25-16(23)7-13(17(24)26-2)19-18(27)20-8-11-6-12(10-20)14-4-3-5-15(22)21(14)9-11/h3-5,11-13H,6-10H2,1-2H3,(H,19,27)
• InChIKey: AXQDYRNYPVQJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255478
• PubChem CID: 24747636

CALCULATED PROPERTIES

• Acid pKa: 13.889033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19318788
• LogD (pH = 7.4): -0.19318798
• Log P: -0.19318746
• Molar Refractivity: 104.2106 cm^3
• Polarizability: 39.724483 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds