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1159977-59-9 molecular structure
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methyl 5-({6-chloro-10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)pentanoate

ChemBase ID: 178625
Molecular Formular: C20H23ClN2O4S
Molecular Mass: 422.92562
Monoisotopic Mass: 422.10670591
SMILES and InChIs

SMILES:
C1(c2c(N(S(=O)(=O)c3c1ccc(c3)Cl)C)cccc2)NCCCCC(=O)OC
Canonical SMILES:
COC(=O)CCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C
InChI:
InChI=1S/C20H23ClN2O4S/c1-23-17-8-4-3-7-15(17)20(22-12-6-5-9-19(24)27-2)16-11-10-14(21)13-18(16)28(23,25)26/h3-4,7-8,10-11,13,20,22H,5-6,9,12H2,1-2H3
InChIKey:
LMFWHCAIQATTKM-UHFFFAOYSA-N

Cite this record

CBID:178625 http://www.chembase.cn/molecule-178625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-({6-chloro-10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)pentanoate
IUPAC Traditional name
methyl 5-({6-chloro-10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)pentanoate
Synonyms
7-[(3-Chloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepin-11-yl)amino]pentanoic Acid S,S-Dioxide Methyl Ester
Tianeptine Metabolite MC5 Methyl Ester
CAS Number
1159977-59-9
PubChem SID
164234535
PubChem CID
46783086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T436815 external link Add to cart
PubChem 46783086 external link
Data Source Data ID Price
TRC
T436815 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7375969  LogD (pH = 7.4) 2.4716506 
Log P 3.252095  Molar Refractivity 108.9736 cm3
Polarizability 43.37082 Å3 Polar Surface Area 75.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Yellow Syrup expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T436815 external link
An intermediate in the preparation of Tianeptine metabolites

REFERENCES

REFERENCES

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PATENTS

PATENTS

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