Molecule record

7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid

C₂₁H₂₅ClN₂O₄S

436.96 g/mol

Loading structure

Molecular properties

Formula: C₂₁H₂₅ClN₂O₄S
Molar mass: 436.96 g·mol⁻¹
Exact mass: 436.1223 Da
: 10
PubChem CID: 68870

Functional groups

Alkane / alkyl carbon

Aromatic ring

Aryl halide

Carboxylic acid

Secondary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

(+)-Tianeptine
(3-chloro-6-methyl-5,5-dioxo-6,11-dihydrodibenzo(c,f)(1,2)thiazepin-11-yl)-7-aminoheptanoic acid
0T493YFU8O
276-851-9
66981-73-5
72797-41-2
AKU7QFL9ZT
CHEBI:91749

Show all 24 synonyms

Coaxil
DTXCID2028270
DTXSID7048295
Gas station heroin
JNJ-39823277
N06AX14
RefChem:898102
S-1574
Stablon
TPI-1062
Tianeptina
Tianeptine
Tianeptine Acid
Tianeptine [INN]
Tianeptine, (+)-
Tianeptinum

Structure identifiers

Canonical SMILES: CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
Isomeric SMILES: CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O
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)
InChIKey: JICJBGPOMZQUBB-UHFFFAOYSA-N
PubChem CID: 68870

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

Open source record