U53
Summary
| Name: | ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate |
| Formula: | C16 H16 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 316.375 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H16N2O3S/c1-3-21-16(19)13-10-18-14-6-5-11(20-2)9-12(14)15(13)22-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3 |
| InChIKey | InChI | 1.03 | TZDUQSHGGUOAJU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N |
| SMILES | CACTVS | 3.385 | CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OC |
| SMILES | OpenEye OEToolkits | 2.0.5 | CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OC |
