JLK
Summary
| Name: | (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid |
| Formula: | C24 H23 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 417.523 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H23N3O2S/c1-3-19-20(17-12-8-7-9-15(17)2)21-22(25-14-26-23(21)30-19)27-18(24(28)29)13-16-10-5-4-6-11-16/h4-12,14,18H,3,13H2,1-2H3,(H,28,29)(H,25,26,27)/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | BJYZTAWEBOABQO-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C |
| SMILES | CACTVS | 3.385 | CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4ccccc4C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4ccccc4C |
