35B
Summary
| Name: | 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarbamoyl)amino]phenyl}thiophene-2-carboxylic acid |
| Formula: | C21 H23 Br N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 511.386 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarbamoyl)amino]phenyl}thiophene-2-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 4-bromo-3-(carboxymethyloxy)-5-[3-(cyclohexyl-(methylcarbamoyl)amino)phenyl]thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC)N(c1cccc(c1)c2sc(c(OCC(=O)O)c2Br)C(=O)O)C3CCCCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)N(C1CCCCC1)c2cccc(c2)c3sc(C(O)=O)c(OCC(O)=O)c3Br |
| SMILES | CACTVS | 3.341 | CNC(=O)N(C1CCCCC1)c2cccc(c2)c3sc(C(O)=O)c(OCC(O)=O)c3Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CNC(=O)N(c1cccc(c1)c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)C3CCCCC3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CNC(=O)N(c1cccc(c1)c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)C3CCCCC3 |
| InChI | InChI | 1.03 | InChI=1S/C21H23BrN2O6S/c1-23-21(29)24(13-7-3-2-4-8-13)14-9-5-6-12(10-14)18-16(22)17(30-11-15(25)26)19(31-18)20(27)28/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,23,29)(H,25,26)(H,27,28) |
| InChIKey | InChI | 1.03 | PXYOQUGPJYIRGZ-UHFFFAOYSA-N |
