A1A5C
Summary
| Name: | 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acid |
| Formula: | C15 H12 N2 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 316.398 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acid |
| OpenEye OEToolkits | 3.1.0.0 | 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)c1ccccc1Sc1ncnc2sc(C)c(C)c21 |
| InChI | InChI | 1.06 | InChI=1S/C15H12N2O2S2/c1-8-9(2)20-13-12(8)14(17-7-16-13)21-11-6-4-3-5-10(11)15(18)19/h3-7H,1-2H3,(H,18,19) |
| InChIKey | InChI | 1.06 | TZPXEPYUAQIFRO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2ncnc(Sc3ccccc3C(O)=O)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2ncnc(Sc3ccccc3C(O)=O)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(sc2c1c(ncn2)Sc3ccccc3C(=O)O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(sc2c1c(ncn2)Sc3ccccc3C(=O)O)C |
