{[3-(4-Methoxyphenyl)-4-Oxo-3,4,5,6,7,8-Hexahydro[1]Benzothieno[2,3-D]Pyrimidin-2-Yl]Sulfanyl}Acetonitrile

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Properties Simple | Detailed

Formula C19H17N3O2S2+
IUPAC Name 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
Molecular Mass 383.487 g·mol−1
Heat of Formation 27.2 ± 16.7 kJ·mol−1
Dipole Moment 2.31 ± 1.08 D
Volume 427.41 Å 3
Surface Area 378.08 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy -1.12 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
  • 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]ethanenitrile
  • 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]thio]acetonitrile
  • 2-[[4-keto-3-(4-methoxyphenyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]thio]acetonitrile
  • bas 01258283
  • chemdiv1_003052
  • oprea1_213608
  • oprea1_435788
InChIKey VGONMECBFMCKBS-UHFFFAOYSA-N
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