Isopropyl 3-{[Benzyl(Methyl)Amino]Methyl}-7-(2,6-Difluorobenzyl)-2-[4-(Isobutyrylamino)Phenyl]-4-Oxo-4,7-Dihydrothieno[2,3-B]Pyridine-5-Carboxylate

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Properties Simple | Detailed

Formula C37H37F2N3O4S
IUPAC Name methyl 2-(4-aminophenyl)-7-[(2e)-3-fluoro-2-(fluoromethylene)butyl]-3-[[isobutyl(methyl)amino]methyl]-4-oxo-3,3a-dihydro-2h-thieno[2,3-b]pyridin-7-ium-5-carboxylate hydrate
Molecular Mass 657.769 g·mol−1
Heat of Formation -736.6 ± 16.7 kJ·mol−1
Dipole Moment 4.80 ± 1.08 D
Volume 771.83 Å 3
Surface Area 588.13 Å 2
HOMO Energy -8.30 ± 0.55 eV
LUMO Energy 1.93 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(benzyl-methyl-amino)methyl]-7-(2,6-difluorobenzyl)-2-[4-(isobutyrylamino)phenyl]-4-keto-thieno[3,2-e]pyridine-5-carboxylic acid isopropyl ester
  • 7-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-3-[(methyl-(phenylmethyl)amino)methyl]-4-oxo-5-thieno[4,5-e]pyridinecarboxylic acid isopropyl ester
  • isopropyl 7-[(2,6-difluorophenyl)methyl]-3-[(methyl-(phenylmethyl)amino)methyl]-2-[4-(2-methylpropanoylamino)phenyl]-4-oxo-thieno[3,2-e]pyridine-5-carboxylate
  • propan-2-yl 7-[(2,6-difluorophenyl)methyl]-3-[(methyl-(phenylmethyl)amino)methyl]-2-[4-(2-methylpropanoylamino)phenyl]-4-oxo-thieno[3,2-e]pyridine-5-carboxylate
  • propan-2-yl 7-[(2,6-difluorophenyl)methyl]-3-[(methyl-(phenylmethyl)amino)methyl]-2-[4-(2-methylpropanoylamino)phenyl]-4-oxothieno[3,2-e]pyridine-5-carboxylate
InChIKey RANJJVIMTOIWIN-UHFFFAOYSA-N
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