BWE
Summary
| Name: | (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide |
| Formula: | C24 H22 F N3 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 515.577 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H22FN3O5S2/c1-4-35(31,32)18-7-5-16(6-8-18)22(27-14(2)29)24(30)28-21-11-17(13-34-21)19-9-15(12-26)10-20(25)23(19)33-3/h5-11,13,22H,4H2,1-3H3,(H,27,29)(H,28,30)/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | YOJMBDUWFJVSKK-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C |
