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Chemistry

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Also known as: Tianeptine oxalate (1:1), 8udr73x2cr, 2231739-18-5, Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, ethanedioate (1:1), Unii-8udr73x2cr, Schembl20338621

Molecular Formula

C₂₃H₂₇ClN₂O₈S

Molecular Weight

527.0 g/mol

InChI Key

NDSDDKJOEBKUJI-UHFFFAOYSA-N

FDA UNII

8UDR73X2CR

1 2D Structure

Tianeptine Oxalate

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;oxalic acid

2.1.2 InChI

InChI=1S/C21H25ClN2O4S.C2H2O4/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;3-1(4)2(5)6/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);(H,3,4)(H,5,6)

2.1.3 InChI Key

NDSDDKJOEBKUJI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

8UDR73X2CR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tianeptine Oxalate (1:1)

2. 8udr73x2cr

3. 2231739-18-5

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

5. Unii-8udr73x2cr

6. Schembl20338621

2.4 Create Date

2018-12-15

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₇ClN₂O₈S
Molecular Weight	527.0 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	526.1176647 g/mol
Monoisotopic Mass	526.1176647 g/mol
Topological Polar Surface Area	170 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	725
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2