A1JLF
Summary
| Name: | 13-ethoxy-5-thiophen-2-yl-2,4$l^{3}-dioxa-6,7$l^{4}-diaza-3$l^{7}-vanadatricyclo[7.4.0.0^{3,7}]trideca-1(9),4,7,10,12-pentaene 3,3-dioxide |
| Formula: | C14 H13 N2 O5 S V |
| Formal charge: | 1 |
| Formula weight: | 372.27 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 13-ethoxy-5-thiophen-2-yl-2,4$l^{3}-dioxa-6-aza-7-azonia-3$l^{7}-vanadatricyclo[7.4.0.0^{3,7}]trideca-1(9),4,7,10,12-pentaene 3,3-dioxide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H14N2O3S.2O.V/c1-2-19-11-6-3-5-10(13(11)17)9-15-16-14(18)12-7-4-8-20-12;;;/h3-9,17H,2H2,1H3,(H,16,18);;;/q;;;+2/p-1/b15-9+;;; |
| InChIKey | InChI | 1.06 | HNCMOTSVLHLTFZ-SFRYUHGMSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cccc2C=[N+](NC(=O)c3sccc3)[V](=O)(=O)Oc12 |
| SMILES | CACTVS | 3.385 | CCOc1cccc2C=[N+](NC(=O)c3sccc3)[V](=O)(=O)Oc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1cccc2c1O[V]3(=O)(=O)[N+](=C2)NC(=O3)c4cccs4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1cccc2c1O[V]3(=O)(=O)[N+](=C2)NC(=O3)c4cccs4 |
