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Substance Name: Benzoic acid, 2-(((2-(acetyloxy)-5-(3-amino-2-cyano-3-oxo-1-propenyl)-3-ethoxyphenyl)methyl)thio)-, methyl ester
RN: 107788-09-0
InChIKey: WFHFWTZUKCRFAP-CXUHLZMHSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H22-N2-O6-S

Molecular Weight

  • 454.5008
 
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Names and Synonyms

  • Benzoic acid, 2-(((2-(acetyloxy)-5-(3-amino-2-cyano-3-oxo-1-propenyl)-3-ethoxyphenyl)methyl)thio)-, methyl ester

Registry Numbers

CAS Registry Number

  • 107788-09-0

System Generated Number

  • 0107788090

Structure Descriptors

InChI

1S/C23H22N2O6S/c1-4-30-19-11-15(9-16(12-24)22(25)27)10-17(21(19)31-14(2)26)13-32-20-8-6-5-7-18(20)23(28)29-3/h5-11H,4,13H2,1-3H3,(H2,25,27)/b16-9+

InChIKey

WFHFWTZUKCRFAP-CXUHLZMHSA-N

Smiles

CCOc1cc(cc(c1OC(=O)C)CSc2ccccc2C(=O)OC)/C=C(\C#N)/C(=O)N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1gm/kg (1000mg/kg)   United States Patent Document. Vol. #4853403,