Tianeptine Sulphate

Synopsis, Chemistry

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Also known as: 1224690-84-9, 4b136gsg9m, 7-((3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoic acid compound with sulfuric acid (2:1) dihydrate, Tianeptine hemisulfate monohydrate (thm), Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, sulfate, hydrate (2:1:2), Unii-4b136gsg9m

Molecular Formula

C₄₂H₅₆Cl₂N₄O₁₄S₃

Molecular Weight

1008.0 g/mol

InChI Key

KVVMXNNJBVTOSX-UHFFFAOYSA-N

FDA UNII

4B136GSG9M

1 2D Structure

Tianeptine Sulphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/2C21H25ClN2O4S.H2O4S.2H2O/c2*1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;1-5(2,3)4;;/h2*5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);(H2,1,2,3,4);2*1H2

2.1.3 InChI Key

KVVMXNNJBVTOSX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O.CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O.O.O.OS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

4B136GSG9M

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1224690-84-9

2. 4b136gsg9m

3. 7-((3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoic Acid Compound With Sulfuric Acid (2:1) Dihydrate

4. Tianeptine Hemisulfate Monohydrate (thm)

5. Heptanoic Acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, Sulfate, Hydrate (2:1:2)

6. Unii-4b136gsg9m

7. Tianeptine Sulfate;tianeptine-d4

8. Bcp30653

9. Ex-a2725

10. A902166

11. Q27259365

12. 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic Acid Sulfate Hydrate (2:1:2)

2.4 Create Date

2010-05-17

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₅₆Cl₂N₄O₁₄S₃
Molecular Weight	1008.0 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	16
Exact Mass	1006.2332214 g/mol
Monoisotopic Mass	1006.2332214 g/mol
Topological Polar Surface Area	275 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	735
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5