CHEBI:190008 - 7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid

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ChEBI Name 7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid
ChEBI ID CHEBI:190008
ChEBI ASCII Name 7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid
Definition A member of the class of dibenzothiazepines that is 3-chloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide substituted by a (6-carboxyhexyl)amino group at position 11.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C21H25ClN2O4S
Net Charge 0
Average Mass 436.950
Monoisotopic Mass 436.12236
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
SMILES CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid (CHEBI:190008) is a dibenzothiazepine (CHEBI:39268)
7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid (CHEBI:190008) is a monocarboxylic acid (CHEBI:25384)
7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid (CHEBI:190008) is a organochlorine compound (CHEBI:36683)
Incoming (R)-tianeptine (CHEBI:190007) is a 7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid (CHEBI:190008)
(S)-tianeptine (CHEBI:190006) is a 7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid (CHEBI:190008)
IUPAC Name
7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid
Synonyms Sources
7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid ChEBI
7-[(3-chloro-6-methyl-5,5-dioxo-6,11-dihydro-5H-5λ6-dibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid IUPAC
Last Modified
28 February 2022
General Comment
2022-02-28 Please note that this is the entry for material with unspecified stereochemistry. There are separate entries for the racemate (tianeptine) and its individual enantiomers.