GUJ
Summary
| Name: | 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine |
| Formula: | C17 H17 N3 O S |
| Formal charge: | 0 |
| Formula weight: | 311.401 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine |
| OpenEye OEToolkits | 2.0.6 | 4,13-dimethyl-5-(phenylmethyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(nnc4COCc1c(sc(c1Cc2ccccc2)C)n34)C |
| InChI | InChI | 1.03 | InChI=1S/C17H17N3OS/c1-11-14(8-13-6-4-3-5-7-13)15-9-21-10-16-19-18-12(2)20(16)17(15)22-11/h3-7H,8-10H2,1-2H3 |
| InChIKey | InChI | 1.03 | QLGVMPYXPORRCO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4 |
