Mrv0541 08291412212D          

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  7  4  1  0  0  0  0
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  9  3  1  0  0  0  0
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 11  8  1  0  0  0  0
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  7  6  2  0  0  0  0
 20 18  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <ID>
CHEBI:82814

> <NAME>
5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

> <DEFINITION>
A lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group.

> <STAR>
3

> <SYNONYM>
3-acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

> <IUPAC_NAME>
5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

> <FORMULA>
C22H26N2O4S

> <MASS>
414.51800

> <MONOISOTOPIC_MASS>
414.16133

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O

> <INCHI>
InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3

> <INCHIKEY>
HSUGRBWQSSZJOP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
34933-06-7

> <REAXYS_REGISTRY_NUMBER>
25644899

> <CHEMIDPLUS>
34933-06-7

> <LINCS_ACCESSION>
LSM-1744

$$$$