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(2E,4E,6E)-1-(3,4-dihydro-2H-pyridin-1-yl)-7-thiophen-2-ylhepta-2,4,6-trien-1-one

PubChem CID: 73346583

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Compound Synonyms CHEMBL2442638, BDBM50493985, 1-[(2e,4e,6e)-7-(2-thienyl)-2,4,6-heptatrienoyl]2,3-dehydropiperidine
Topological Polar Surface Area 48.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 409.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P32300, P42866, P47936, P47746
Iupac Name (2E,4E,6E)-1-(3,4-dihydro-2H-pyridin-1-yl)-7-thiophen-2-ylhepta-2,4,6-trien-1-one
Prediction Hob 1.0
Xlogp 3.6
Molecular Formula C16H17NOS
Prediction Swissadme 0.0
Inchi Key PQZFVGYQXOZIIR-DEVQJBAHSA-N
Fcsp3 0.1875
Logs -4.43
Rotatable Bond Count 4.0
Logd 3.656
Compound Name (2E,4E,6E)-1-(3,4-dihydro-2H-pyridin-1-yl)-7-thiophen-2-ylhepta-2,4,6-trien-1-one
Prediction Hob Swissadme 0.0
Exact Mass 271.103
Formal Charge 0.0
Monoisotopic Mass 271.103
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 271.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 3.0
Esol -3.674223842105263
Inchi InChI=1S/C16H17NOS/c18-16(17-12-6-3-7-13-17)11-5-2-1-4-9-15-10-8-14-19-15/h1-2,4-6,8-12,14H,3,7,13H2/b2-1+,9-4+,11-5+
Smiles C1CC=CN(C1)C(=O)/C=C/C=C/C=C/C2=CC=CS2
Nring 2.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Acanthothamnus Aphyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Achillea Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Arnebia Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Artabotrys Uncinatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Berkheya Rhapontica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cladrastis Kentukea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Clerodendrum Cyrtophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Crinum Stuhlmannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Crotalaria Mitchellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Dracaena Ombet (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Ferula Gummosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Glycosmis Puberula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Iryanthera Polyneura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Myrica Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Nigella Aristata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Otanthus Maritimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Polygala Aureocauda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Polypodium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pseudoxandra Sclerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Scrophularia Leucoclada (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Stypandra Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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