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Molecule
Tianeptine
CAS: 72797-41-2 · C21H25ClN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72797-41-2
- Molecular Formula
- C21H25ClN2O4S
- Molecular Mass
- 436.96 g/mol
Identifiers
CAS Registry Number
72797-41-2
SMILES
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
InChI Key
JICJBGPOMZQUBB-UHFFFAOYSA-N
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)
Names and Synonyms
- Tianeptine Synonym
- Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]- Synonym
- Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]-, S,S-dioxide, (±)- Synonym
- Dibenzo[c,f][1,2]thiazepine, heptanoic acid deriv. Synonym
- 7-[(3-Chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid Synonym
- Tianeptine Synonym
- Coaxil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 436.96 g/mol | CAS Common Chemistry |
| 436.96100000000007 g/mol | RDKit | |
| 436.961 g/mol | RDKit | |
| 436.951 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCCCCCNC1C=2C=CC=CC2N(C)S(=O)(=O)C3=CC(Cl)=CC=C31 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=JICJBGPOMZQUBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tianeptine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.71000000000001 Ų | RDKit |
| 86.71 Ų | RDKit | |
| LogP | 4.192600000000003 | RDKit |
| 4.1926 | RDKit | |
| 4.55 | chempirical lib | |
| Molar Refractivity | 114.04930000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 436.12235595999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 436.96 g/mol. Edit any field — others recompute live.
