K5C
Summary
| Name: | 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide |
| Formula: | C29 H30 N6 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 574.717 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.6 | 4-[[4-[[4-[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1cc(\C=C\C#N)cc(C)c1Oc3c2c(ccs2)nc(n3)NC5CCN(Cc4ccc(cc4)S(N)(=O)=O)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C29H30N6O3S2/c1-19-16-22(4-3-12-30)17-20(2)26(19)38-28-27-25(11-15-39-27)33-29(34-28)32-23-9-13-35(14-10-23)18-21-5-7-24(8-6-21)40(31,36)37/h3-8,11,15-17,23H,9-10,13-14,18H2,1-2H3,(H2,31,36,37)(H,32,33,34)/b4-3+ |
| InChIKey | InChI | 1.03 | GVCHBMCBPBRORW-ONEGZZNKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(\C=C\C#N)cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25 |
| SMILES | CACTVS | 3.385 | Cc1cc(C=CC#N)cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)/C=C/C#N |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C=CC#N |
