2-amino-7,7-dimethyl-4-(4-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}thiophen-2-yl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Chemical Structure Depiction of
2-amino-7,7-dimethyl-4-(4-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}thiophen-2-yl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-amino-7,7-dimethyl-4-(4-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}thiophen-2-yl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Compound characteristics
| Compound ID: | 8017-1111 |
| Compound Name: | 2-amino-7,7-dimethyl-4-(4-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}thiophen-2-yl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile |
| Molecular Weight: | 548.64 |
| Molecular Formula: | C25 H24 N8 O3 S2 |
| Smiles: | CC1(C)CC2=C(C(C(C#N)=C(N)N2c2cccc(c2)[N+]([O-])=O)c2cc(CSc3nnnn3C)cs2)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.0788 |
| logD: | 3.0788 |
| logSw: | -3.3929 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 126.849 |
| InChI Key: | JNVKWWRXCZEZLG-NRFANRHFSA-N |