J1N
Summary
Name: | 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid |
Formula: | C17 H17 N3 O3 S |
Formal charge: | 0 |
Formula weight: | 343.4 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C17H17N3O3S/c1-2-12-13(10-6-4-3-5-7-10)14-15(18-9-19-16(14)24-12)20-11(8-21)17(22)23/h3-7,9,11,21H,2,8H2,1H3,(H,22,23)(H,18,19,20)/t11-/m1/s1 |
InChIKey | InChI | 1.03 | GHVRRAAYQDILFM-LLVKDONJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1sc2ncnc(N[C@H](CO)C(O)=O)c2c1c3ccccc3 |
SMILES | CACTVS | 3.385 | CCc1sc2ncnc(N[CH](CO)C(O)=O)c2c1c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3 |