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Home> Hot Product Listed M   > MOLPORT-020-133-060
1864054-12-5 structure

MOLPORT-020-133-060

Iupac Name:3-(2,6-dichlorophenyl)sulfanylpyrrolidine;hydrochloride
CAS No.:1864054-12-5
Molecular Weight:284.623
Molecular Formula:C14H19N3O4 (isomer)
Names and Identifiers
Synonyms

4-ethyl-n-(3-oxo-3-{4h,5h,6h,7h-thieno[3,2-c]pyridin-5-yl}propyl)benzamide MCULE-2237881411 Z963543342 ZINC52022857

Inchi
InChI=1S/C10H11Cl2NS.ClH/c11-8-2-1-3-9(12)10(8)14-7-4-5-13-6-7;/h1-3,7,13H,4-6H2;1H
InChkey
JZKWXWLBZKMNGM-UHFFFAOYSA-N
Canonical Smiles
C1CNCC1SC2=C(C=CC=C2Cl)Cl.Cl
Computational chemical data
  • Molecular Weight:284.623g/mol
  • Molecular Formula:C14H19N3O4
  • Compound Is Canonicalized:True
  • Exact Mass:282.976
  • Monoisotopic Mass:282.976
  • Complexity:181
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccByAABGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHAYQAAAACALFUCSwAYLAAAiA ACBCAAACAAAgDRAIiJAIAogIICKhkxCEIAAgkACoiAcAAAAAAAAAAACAAIAAAAAAAQABAAAAAAAA AA==
 
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