ethyl 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioylsulfanyl]acetate

• ChemBase ID: 190069
• Molecular Formular: C16H20N2O3S2
• Molecular Mass: 352.4716
• Monoisotopic Mass: 352.09153451
• SMILES: n12c([C@@H]3CN(C(=S)SCC(=O)OCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)CSC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H20N2O3S2/c1-2-21-15(20)10-23-16(22)17-7-11-6-12(9-17)13-4-3-5-14(19)18(13)8-11/h3-5,11-12H,2,6-10H2,1H3/t11-,12+/m0/s1
• InChIKey: KAAITSSFSMTRPC-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylsulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylsulfanyl]acetate

Database IDs

• PubChem SID: 164245979
• PubChem CID: 7079099

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2632303
• LogD (pH = 7.4): 1.2632303
• Log P: 1.2632303
• Molar Refractivity: 98.1543 cm^3
• Polarizability: 37.179386 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds