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Home> Hot Product Listed T   > T6801125
339086-80-5 structure

T6801125

CAS No.:339086-80-5
Molecular Weight:616.91438
Molecular Formula:C22H20CLN3S (isomer)
Names and Identifiers
Synonyms

MCULE-2414294429 MOLPORT-009-353-418 n-[3-(2-methoxyphenyl)-1h-pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide Z927973306

Inchi
InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)
InChkey
RKSMVPNZHBRNNS-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C
Computational chemical data
  • Molecular Weight:616.91438g/mol
  • Molecular Formula:C22H20CLN3S
  • Exact Mass:616.325616
  • Monoisotopic Mass:616.325616
  • Complexity:870
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:134
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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