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Substance Name: Benzeneacetic acid, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:1) (salt)
RN: 86490-14-4
InChIKey: BPUDSKCFSPRMMF-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C34-H33-Cl-N2-O3-S.C4-H4-O4

Molecular Weight

  • 701.2363
 
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Names and Synonyms

Synonym

  • 11-(4-(2-Benziloyloxyethyl)piperazino)-2-chloro-10,11-dihydrodibenzo(b,f)thiepin maleate

Systematic Name

  • Benzeneacetic acid, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:1) (salt)

Registry Numbers

CAS Registry Number

  • 86490-14-4

System Generated Number

  • 0086490144

Molecular Formulas

Molecular Formula

  • C34-H33-Cl-N2-O3-S.C4-H4-O4

Molecular Formula Fragments

  • C34-H33-Cl-N2-O3-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C34H33ClN2O3S.C4H4O4/c35-28-15-16-32-29(24-28)30(23-25-9-7-8-14-31(25)41-32)37-19-17-36(18-20-37)21-22-40-33(38)34(39,26-10-3-1-4-11-26)27-12-5-2-6-13-27;5-3(6)1-2-4(7)8/h1-16,24,30,39H,17-23H2;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

BPUDSKCFSPRMMF-WLHGVMLRSA-N

Smiles

c1ccc(cc1)C(c2ccccc2)(C(=O)OCCN3CCN(CC3)C4Cc5ccccc5Sc6c4cc(cc6)Cl)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 479mg/kg (479mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 48, Pg. 906, 1983.