A1A4L
Summary
| Name: | 2-[(4S)-5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N-(pyrimidin-4-yl)acetamide |
| Formula: | C16 H14 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 354.386 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-[(4S)-5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N-(pyrimidin-4-yl)acetamide |
| OpenEye OEToolkits | 2.0.7 | 2-(12-ethyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl)-~{N}-pyrimidin-4-yl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1N(N=C(CC)n2c3ccsc3cc12)CC(=O)Nc1ccncn1 |
| InChI | InChI | 1.06 | InChI=1S/C16H14N6O2S/c1-2-14-20-21(8-15(23)19-13-3-5-17-9-18-13)16(24)11-7-12-10(22(11)14)4-6-25-12/h3-7,9H,2,8H2,1H3,(H,17,18,19,23) |
| InChIKey | InChI | 1.06 | CWNJFZLUBUHIRK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=NN(CC(=O)Nc2ccncn2)C(=O)c3cc4sccc4n13 |
| SMILES | CACTVS | 3.385 | CCC1=NN(CC(=O)Nc2ccncn2)C(=O)c3cc4sccc4n13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC1=NN(C(=O)c2n1c3ccsc3c2)CC(=O)Nc4ccncn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1=NN(C(=O)c2n1c3ccsc3c2)CC(=O)Nc4ccncn4 |
