A1C3D
Summary
| Name: | {[3-bromo-7-(3-hydroxy-3-methylbutoxy)-5-{[(pyridazin-3-yl)methyl]carbamoyl}-1-benzothiophen-2-yl]di(fluoro)methyl}phosphonic acid |
| Formula: | C20 H21 Br F2 N3 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 580.337 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | {[3-bromo-7-(3-hydroxy-3-methylbutoxy)-5-{[(pyridazin-3-yl)methyl]carbamoyl}-1-benzothiophen-2-yl]di(fluoro)methyl}phosphonic acid |
| OpenEye OEToolkits | 3.1.0.0 | [[3-bromanyl-7-(3-methyl-3-oxidanyl-butoxy)-5-(pyridazin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-bis(fluoranyl)methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)CCOc1cc(cc2c1sc(c2Br)C(F)(F)P(=O)(O)O)C(=O)NCc1cccnn1 |
| InChI | InChI | 1.06 | InChI=1S/C20H21BrF2N3O6PS/c1-19(2,28)5-7-32-14-9-11(18(27)24-10-12-4-3-6-25-26-12)8-13-15(21)17(34-16(13)14)20(22,23)33(29,30)31/h3-4,6,8-9,28H,5,7,10H2,1-2H3,(H,24,27)(H2,29,30,31) |
| InChIKey | InChI | 1.06 | BRXPMUCPSKFEGQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)CCOc1cc(cc2c(Br)c(sc12)C(F)(F)[P](O)(O)=O)C(=O)NCc3cccnn3 |
| SMILES | CACTVS | 3.385 | CC(C)(O)CCOc1cc(cc2c(Br)c(sc12)C(F)(F)[P](O)(O)=O)C(=O)NCc3cccnn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(CCOc1cc(cc2c1sc(c2Br)C(F)(F)P(=O)(O)O)C(=O)NCc3cccnn3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(CCOc1cc(cc2c1sc(c2Br)C(F)(F)P(=O)(O)O)C(=O)NCc3cccnn3)O |
