A1A5B
Summary
| Name: | 3-[(2H-1,3-benzodioxole-5-carbonyl)amino]thiophene-2-carboxylic acid |
| Formula: | C13 H9 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 291.279 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 3-[(2H-1,3-benzodioxole-5-carbonyl)amino]thiophene-2-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 3-(1,3-benzodioxol-5-ylcarbonylamino)thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1ccsc1C(=O)O)c1ccc2OCOc2c1 |
| InChI | InChI | 1.06 | InChI=1S/C13H9NO5S/c15-12(14-8-3-4-20-11(8)13(16)17)7-1-2-9-10(5-7)19-6-18-9/h1-5H,6H2,(H,14,15)(H,16,17) |
| InChIKey | InChI | 1.06 | HVMRZQRPAGGWIV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1sccc1NC(=O)c2ccc3OCOc3c2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1sccc1NC(=O)c2ccc3OCOc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C(=O)Nc3ccsc3C(=O)O)OCO2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C(=O)Nc3ccsc3C(=O)O)OCO2 |
