U6Q
Summary
| Name: | (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid |
| Formula: | C24 H22 Cl N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 451.968 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | MLKUMODNHNMDBV-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C |
| SMILES | CACTVS | 3.385 | CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl |
