68D
Summary
| Name: | {2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl}acetic acid |
| Formula: | C16 H13 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 343.357 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl}acetic acid |
| OpenEye OEToolkits | 2.0.4 | 2-[2-[(5-methyl-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidin-6-yl)carbonylamino]phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21sc(c(C)c1C(NC=N2)=O)C(Nc3ccccc3CC(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H13N3O4S/c1-8-12-14(22)17-7-18-16(12)24-13(8)15(23)19-10-5-3-2-4-9(10)6-11(20)21/h2-5,7H,6H2,1H3,(H,19,23)(H,20,21)(H,17,18,22) |
| InChIKey | InChI | 1.03 | FLKHRDPJVSXBIP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3ccccc3CC(O)=O |
| SMILES | CACTVS | 3.385 | Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3ccccc3CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c2c(sc1C(=O)Nc3ccccc3CC(=O)O)N=CNC2=O |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c2c(sc1C(=O)Nc3ccccc3CC(=O)O)N=CNC2=O |
