methyl 7-({6-chloro-10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)(2H12)heptanoate

• ChemBase ID: 178627
• Molecular Formular: C22H27ClN2O4S
• Molecular Mass: 450.97878
• Monoisotopic Mass: 450.13800603
• SMILES: C1(c2c(N(S(=O)(=O)c3c1ccc(c3)Cl)C)cccc2)NCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C
• InChI: InChI=1S/C22H27ClN2O4S/c1-25-19-10-7-6-9-17(19)22(24-14-8-4-3-5-11-21(26)29-2)18-13-12-16(23)15-20(18)30(25,27)28/h6-7,9-10,12-13,15,22,24H,3-5,8,11,14H2,1-2H3
• InChIKey: AOVSYZQNKXYQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-({6-chloro-10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)(^2H₁₂)heptanoate
• IUPAC Traditional name: methyl 7-({6-chloro-10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)(^2H₁₂)heptanoate
• Synonyms: 7-[(3-Chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-Heptanoic Acid-d12 Methyl Ester; Coaxil-d12 Methyl Ester; Tianeptine-d12 Methyl Ester

Database IDs

• PubChem SID: 164234537
• PubChem CID: 46783088

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6262491
• LogD (pH = 7.4): 3.3602898
• Log P: 4.1412325
• Molar Refractivity: 118.1756 cm^3
• Polarizability: 47.042793 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T436822

Intermediate in the preparation of labelled Tianeptine