2-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Chemical Structure Depiction of
2-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Compound characteristics
| Compound ID: | 3379-1367 |
| Compound Name: | 2-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
| Molecular Weight: | 436.53 |
| Molecular Formula: | C27 H20 N2 O2 S |
| Smiles: | C1CCc2c(C1)c(C#N)c(N1C(C3C(C4c5ccccc5C3c3ccccc34)C1=O)=O)s2 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.5328 |
| logD: | 4.5328 |
| logSw: | -4.689 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 46.495 |
| InChI Key: | UAGGBEBMAOOQGE-UHFFFAOYSA-N |