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Home> Hot Product Listed T   > T6667794
77394-54-8 structure

T6667794

CAS No.:77394-54-8
Molecular Weight:384.34438
Molecular Formula:C16H22N4O2 (isomer)
Names and Identifiers
Synonyms

4-fluoro-n-(3-methyl-1,2,4-oxadiazol-5-yl)-1-benzothiophene-2-carboxamide MCULE-8287308658 MOLPORT-009-067-317 Z748339518 ZINC42702647

Inchi
InChI=1/C21H12N4O4/c1-10-14(9-22)20(28)23-21(29)17(10)25-24-15-8-4-7-13-16(15)19(27)12-6-3-2-5-11(12)18(13)26/h2-8,24H,1H3,(H,23,28,29)/b25-17+
Canonical Smiles
CC1=C(C(=O)NC(=O)C1=NNC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)C#N
Isomers Smiles
CC\1=C(C(=O)NC(=O)/C1=N/NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)C#N
Properties
Refractive Index
1.743
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 77394-54-8 EC: T6667794 ·ECHA C&L Inventory for CAS: CAS: 77394-54-8 EC: T6667794
Computational chemical data
  • Molecular Weight:384.34438g/mol
  • Molecular Formula:C16H22N4O2
  • Exact Mass:384.085855
  • Monoisotopic Mass:384.085855
  • Complexity:909
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:129
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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