2PD
Summary
| Name: | 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one |
| Synonyms: | 5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one |
| Formula: | C23 H24 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 468.525 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one |
| OpenEye OEToolkits | 1.5.0 | 5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-3-yl)-2-(3-methylbutyl)-6-phenyl-pyridazin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4N(N=C(c1ccccc1)C(O)=C4C3=Nc2c(cc(OC)cc2)S(=O)(=O)N3)CCC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4 |
| SMILES | CACTVS | 3.341 | COc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CCN1C(=O)C(=C(C(=N1)c2ccccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCN1C(=O)C(=C(C(=N1)c2ccccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OC |
| InChI | InChI | 1.03 | InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26) |
| InChIKey | InChI | 1.03 | HTTWNUWLEOXVKB-UHFFFAOYSA-N |
