A1CA8
Summary
| Name: | 2-{[(thiophen-3-yl)methyl]amino}benzoic acid |
| Formula: | C12 H11 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 233.286 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-{[(thiophen-3-yl)methyl]amino}benzoic acid |
| OpenEye OEToolkits | 3.1.0.0 | 2-(thiophen-3-ylmethylamino)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)c1ccccc1NCc1ccsc1 |
| InChI | InChI | 1.06 | InChI=1S/C12H11NO2S/c14-12(15)10-3-1-2-4-11(10)13-7-9-5-6-16-8-9/h1-6,8,13H,7H2,(H,14,15) |
| InChIKey | InChI | 1.06 | CQPYVRZZIPFQIS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccccc1NCc2cscc2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccccc1NCc2cscc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(c(c1)C(=O)O)NCc2ccsc2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(c(c1)C(=O)O)NCc2ccsc2 |
