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Home> Hot Product Listed 1   > 10H-pyrido[4,3-b][1,4]benzothiazine
1408064-71-0 structure

10H-pyrido[4,3-b][1,4]benzothiazine

Iupac Name:3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CAS No.:1408064-71-0
Molecular Weight:493.571
Molecular Formula:C7H7NO2·CLH (isomer)
Names and Identifiers
Synonyms

10h-pyrido(4,3-b)(1,4)benzothiazine AC1L6YYW DTXSID50326040 nsc522977 nsc-522977 SCHEMBL7888523

Inchi
InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
InChkey
RADRIIWGHYFWPP-WEVVVXLNSA-N
Canonical Smiles
CN(C)CC=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=CC=C4
Computational chemical data
  • Molecular Weight:493.571g/mol
  • Molecular Formula:C7H7NO2·CLH
  • Compound Is Canonicalized:True
  • Exact Mass:493.223
  • Monoisotopic Mass:493.223
  • Complexity:753
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:112A^2
  • Heavy Atom Count:37
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHgAQAAAADAjBngQ/0JfIEACo AzV3dACCgCk1AqAJ2CE4ZNiIKPLA3dGEJQholALIyacciACOAACAQAAAAAAAAQCAAAAAAAAAAAAA AA==
 
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