2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide

• ChemBase ID: 193913
• Molecular Formular: C19H17Cl2N3O2S
• Molecular Mass: 422.32818
• Monoisotopic Mass: 421.04185316
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4c(cc(cc4)Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H17Cl2N3O2S/c20-13-4-5-14(15(21)7-13)18(26)22-19(27)23-8-11-6-12(10-23)16-2-1-3-17(25)24(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,22,26,27)/t11-,12-/m1/s1
• InChIKey: VARQQTKKMLANOU-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide
• IUPAC Traditional name: 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide

Database IDs

• PubChem SID: 164249823
• PubChem CID: 1798137

CALCULATED PROPERTIES

• Acid pKa: 13.578617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9372842
• LogD (pH = 7.4): 2.9372842
• Log P: 2.9372847
• Molar Refractivity: 113.0078 cm^3
• Polarizability: 42.172523 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds