6-chloro-10-methyl-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,9,9-trione

• ChemBase ID: 67364
• Molecular Formular: C14H10ClNO3S
• Molecular Mass: 307.7521
• Monoisotopic Mass: 307.00699187
• SMILES: S1(=O)(=O)N(c2c(C(=O)c3c1cc(cc3)Cl)cccc2)C
• Canonical SMILES: Clc1ccc2c(c1)S(=O)(=O)N(C)c1c(C2=O)cccc1
• InChI: InChI=1S/C14H10ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8H,1H3
• InChIKey: RGOFXWXKWORKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,9,9-trione; 6-chloro-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,9,9-trione
• IUPAC Traditional name: 6-chloro-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,9,9-trione; 6-chloro-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,9,9-trione
• Synonyms: 3-Chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo[c,f][1,2]thiazepine; 3-Chloro-6-methyl-dibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-Dioxide; 3-Chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo[c,f][1,2]thiazepine

Database IDs

• CAS Number: 26638-53-9
• MDL Number: MFCD07368146
• PubChem SID: 162033099
• PubChem CID: 14950938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.774739
• LogD (pH = 7.4): 2.774739
• Log P: 2.774739
• Molar Refractivity: 77.1092 cm^3
• Polarizability: 30.267843 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C369158

A metabolite of Tianeptine antidepressant. A triazine derivative as potent modulators of multidrug resistance.

REFERENCES

• Grislain, L., et al.: Drug Metab. Dispos., 18, 804 (1990)
• Dhainaut, A., et al.: J. Med. Chem., 35, 2481 (1990)