A1CK0
Summary
| Name: | (2E)-3-{4-[5-(dimethylamino)thiophen-2-yl]phenyl}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 | 14.52 | (2E)-3-{4-[5-(dimethylamino)thiophen-2-yl]phenyl}but-2-enal |
| OpenEye OEToolkits | 3.1.0.0 | (~{E})-3-[4-[5-(dimethylamino)thiophen-2-yl]phenyl]but-2-enal |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN(C)c1ccc(s1)c1ccc(cc1)C(\C)=C\C=O |
| InChI | InChI | 1.06 | InChI=1S/C16H17NOS/c1-12(10-11-18)13-4-6-14(7-5-13)15-8-9-16(19-15)17(2)3/h4-11H,1-3H3/b12-10+ |
| InChIKey | InChI | 1.06 | VMXLCJJGFZQXJT-ZRDIBKRKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1sc(cc1)c2ccc(cc2)\C(C)=C\C=O |
| SMILES | CACTVS | 3.385 | CN(C)c1sc(cc1)c2ccc(cc2)C(C)=CC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C/C(=C\C=O)/c1ccc(cc1)c2ccc(s2)N(C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=CC=O)c1ccc(cc1)c2ccc(s2)N(C)C |
