9D0
Summary
| Name: | N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide |
| Formula: | C23 H30 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 426.575 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3 |
| InChI | InChI | 1.03 | InChI=1S/C23H30N4O2S/c1-2-3-4-5-6-7-12-24-13-17-8-10-18(11-9-17)14-25-21(28)19-15-30-23-20(19)22(29)26-16-27-23/h8-11,15-16,24H,2-7,12-14H2,1H3,(H,25,28)(H,26,27,29) |
| InChIKey | InChI | 1.03 | SZWXXUKSELBLQK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCNCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1 |
| SMILES | CACTVS | 3.385 | CCCCCCCCNCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3 |
