6-ethyl-3-[(Z)-naphthalen-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
PubChem CID: 9174718
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(CCC2CCC3CCCCC3C2)CCC2CCCC21 |
| Deep Smiles | CCcsccc5)c=O)ncn6))/N=Ccccccc6)cccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1C2CCSC2NCN1NCC1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethyl-3-[(Z)-naphthalen-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H15N3OS |
| Scaffold Graph Node Bond Level | O=c1c2ccsc2ncn1N=Cc1ccc2ccccc2c1 |
| Inchi Key | WUVZIZYXCHKXSR-NHDPSOOVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | laurenene |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=N (c)c, c=O, cnc, csc |
| Compound Name | 6-ethyl-3-[(Z)-naphthalen-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one |
| Exact Mass | 333.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.094 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 333.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H15N3OS/c1-2-16-10-17-18(24-16)20-12-22(19(17)23)21-11-13-7-8-14-5-3-4-6-15(14)9-13/h3-12H,2H2,1H3/b21-11- |
| Smiles | CCC1=CC2=C(S1)N=CN(C2=O)/N=C\C3=CC4=CC=CC=C4C=C3 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Cunninghamii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698964 - 2. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1258 - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1148 - 4. Outgoing r'ship
FOUND_INto/from Ixora Finlaysoniana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1029990 - 5. Outgoing r'ship
FOUND_INto/from Salvia Leucantha (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643756 - 6. Outgoing r'ship
FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1509735 - 7. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698945