5,5'-Dicyano-2,2':5',2'-Terthienyl
PubChem CID: 11500375
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| Compound Synonyms | SCHEMBL498595, ZUECXOWARJNKRK-UHFFFAOYSA-N, 5,5'-Dicyano-2,2':5',2'-Terthienyl |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC(C3CCCC3)C2)C1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#Cccccs5)ccccs5)ccccs5)C#N |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Scaffold Graph Node Level | C1CSC(C2CCC(C3CCCS3)S2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[5-(5-cyanothiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H6N2S3 |
| Scaffold Graph Node Bond Level | c1csc(-c2ccc(-c3cccs3)s2)c1 |
| Inchi Key | ZUECXOWARJNKRK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,2',5,5'-terthienyl |
| Esol Class | Moderately soluble |
| Functional Groups | cC#N, csc |
| Compound Name | 5,5'-Dicyano-2,2':5',2'-Terthienyl |
| Exact Mass | 297.969 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.969 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H6N2S3/c15-7-9-1-3-11(17-9)13-5-6-14(19-13)12-4-2-10(8-16)18-12/h1-6H |
| Smiles | C1=C(SC(=C1)C2=CC=C(S2)C3=CC=C(S3)C#N)C#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279