77Z
Summary
| Name: | 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide |
| Formula: | C23 H26 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 486.541 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide |
| OpenEye OEToolkits | 1.5.0 | 2-[[(3R)-3-[1-(3-methylbutyl)-2,4-dioxo-quinolin-3-yl]-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazin-7-yl]oxy]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c1ccccc1N(C(=O)C2C4Nc3c(cc(OCC(=O)N)cc3)S(=O)(=O)N4)CCC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCN1C(=O)[C@@H]([C@@H]2Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)C(=O)c4ccccc14 |
| SMILES | CACTVS | 3.341 | CC(C)CCN1C(=O)[CH]([CH]2Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)C(=O)c4ccccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CCN1c2ccccc2C(=O)C(C1=O)[C@@H]3Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCN1c2ccccc2C(=O)C(C1=O)C3Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C23H26N4O6S/c1-13(2)9-10-27-17-6-4-3-5-15(17)21(29)20(23(27)30)22-25-16-8-7-14(33-12-19(24)28)11-18(16)34(31,32)26-22/h3-8,11,13,20,22,25-26H,9-10,12H2,1-2H3,(H2,24,28)/t20-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | BIRTVLIYTDXUDJ-IFMALSPDSA-N |
