A1AEQ
Summary
| Name: | (2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal |
| Formula: | C16 H17 N O S |
| Formal charge: | 0 |
| Formula weight: | 271.377 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal |
| OpenEye OEToolkits | 2.0.7 | (~{E})-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]but-2-enal |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C/C(=C\C=O)c1ccc(s1)c1ccc(cc1)N(C)C |
| InChI | InChI | 1.06 | InChI=1S/C16H17NOS/c1-12(10-11-18)15-8-9-16(19-15)13-4-6-14(7-5-13)17(2)3/h4-11H,1-3H3/b12-10+ |
| InChIKey | InChI | 1.06 | LFXNQATVKSUQRE-ZRDIBKRKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc(cc1)c2sc(cc2)\C(C)=C\C=O |
| SMILES | CACTVS | 3.385 | CN(C)c1ccc(cc1)c2sc(cc2)C(C)=CC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C(=C\C=O)/c1ccc(s1)c2ccc(cc2)N(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CC=O)c1ccc(s1)c2ccc(cc2)N(C)C |
