Molecules/Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, ethyl ester
Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, ethyl ester
ethyl 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
Molecular Identity
Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, ethyl ester
ethyl 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
PubChem CID: 45358491
2D Structure
Properties
C23H29ClN2O4S
Molecular Formula
465.00
Molecular Weight
g/mol
464.1537
Exact Mass
Da
4.2
XLogP
Drug-like (Lipinski: < 5)
84.1
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
684
Complexity
SMILES
Canonical SMILES
SMILES: CCOC(=O)CCCCCCNC1C2=C(C=C(C=C2)Cl)S(=O)(=O)N(C3=CC=CC=C13)CIsomeric SMILES
SMILES: CCOC(=O)CCCCCCNC1C2=C(C=C(C=C2)Cl)S(=O)(=O)N(C3=CC=CC=C13)CSynonyms(20)
66981-77-913Y3KEM8QNDTXSID001106716Ethyl 7-(((11RS)-3-chloro-6-methyl-6,11-dihydrodibenzo(c,f)(1,2)thiazepin-11-yl)amino)heptanoate S,S-dioxideHeptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, ethyl esterHeptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, ethyl ester, S,S-dioxideHeptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-, ethyl esterRefChem:1086448DTXCID401538375Tianeptine Ethyl EsterTianeptine Sodium EP Impurity Bethyl 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoateEthyl Tianeptate7-[(3-Chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-heptanoic Acid Ethyl Ester; 7-[(3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]-heptanoic Acid Ethyl Ester S,S-Dioxide; Dibenzo[c,f][1,2]thiazepine, Heptanoic Acid Derivative; Tianeptine Impurity BUNII-13Y3KEM8QN
Data from PubChem (NCBI)
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Molecular Structure
Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, ethyl ester
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Drug Network
Trials and conditions connected to Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, ethyl ester
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