2-Butyn-1-Yl (7S)-4-Amino-7-Hydroxy-2-Methyl-5,6,7,8-Tetrahydro[1]Benzothieno[2,3-B]Pyridine-3-Carboxylate

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Formula C17H18N2O3S
IUPAC Name but-2-ynyl (7s)-4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-b]pyridine-3-carboxylate
Molecular Mass 330.401 g·mol−1
Heat of Formation -243.3 ± 16.7 kJ·mol−1
Dipole Moment 4.74 ± 1.08 D
Volume 379.37 Å 3
Surface Area 342.28 Å 2
HOMO Energy -8.46 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
Synonyms
  • (7s)-4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyridine-3-carboxylic acid but-2-ynyl ester
  • but-2-ynyl (7s)-4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyridine-3-carboxylate
InChIKey JDTZAGLGBRRCJT-JTQLQIEISA-N
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