410
Summary
| Name: | 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbonyl)amino]phenyl}thiophene-2-carboxylic acid |
| Formula: | C26 H24 Br N O6 S |
| Formal charge: | 0 |
| Formula weight: | 558.441 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbonyl)amino]phenyl}thiophene-2-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 4-bromo-3-(carboxymethyloxy)-5-[3-(cyclohexyl-(phenylcarbonyl)amino)phenyl]thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccccc1)N(c2cccc(c2)c3sc(c(OCC(=O)O)c3Br)C(=O)O)C4CCCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(c2)N(C3CCCCC3)C(=O)c4ccccc4 |
| SMILES | CACTVS | 3.341 | OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(c2)N(C3CCCCC3)C(=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C(=O)N(c2cccc(c2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br)C4CCCCC4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C(=O)N(c2cccc(c2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br)C4CCCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C26H24BrNO6S/c27-21-22(34-15-20(29)30)24(26(32)33)35-23(21)17-10-7-13-19(14-17)28(18-11-5-2-6-12-18)25(31)16-8-3-1-4-9-16/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15H2,(H,29,30)(H,32,33) |
| InChIKey | InChI | 1.03 | NXCMIBOFUBPJDM-UHFFFAOYSA-N |
