Tianeptine

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Systematic / IUPAC Name: 7-[(3-Chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid

ID: Reference2125

Other Names: Tianeptine acid;
7-[(3-Chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid;
7-[(3-Chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid S,S-dioxide

Formula: C21H25ClN2O4S

Class: Therapeutics/Prescription Drugs Drugs of Abuse/Illegal Drugs

Spectral Data

Tianeptine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Plus Orbitrap
No. of Spectral Trees 1
No. of Spectra 45
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 1/28/2015 12:42:35 PM
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Identificators

InChI InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
InChI Key JICJBGPOMZQUBB-UHFFFAOYSA-N
Canonical SMILES CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O
CAS 66981735
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Other Names Tianeptine acid;
7-[(3-Chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid;
7-[(3-Chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid S,S-dioxide

In Other Databases

Wikipedia Tianeptine
KEGG D02575
ChEMBL CHEMBL1289110
ChemIDPlus 066981735; 054317112
PubChem 68870
ChemSpider 62102