JL8
Summary
| Name: | (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid |
| Formula: | C24 H21 Cl N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 468.953 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H21ClN2O4S/c1-3-18-19(15-9-10-16(28)21(25)13(15)2)20-22(26-12-27-23(20)32-18)31-17(24(29)30)11-14-7-5-4-6-8-14/h4-10,12,17,28H,3,11H2,1-2H3,(H,29,30)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | RVYMEZGWKUJBHP-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C |
| SMILES | CACTVS | 3.385 | CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2s1)O[C@H](Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)O |
