H66
Summary
| Name: | 2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide |
| Formula: | C21 H31 N5 O S2 |
| Formal charge: | 0 |
| Formula weight: | 433.634 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide |
| OpenEye OEToolkits | 2.0.7 | 2-[[(7~{S})-4-azanyl-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-~{N}-(2-piperidin-1-ylethyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc2nc(SCC(NCCN1CCCCC1)=O)nc4c2c3CCC(Cc3s4)CC |
| InChI | InChI | 1.03 | InChI=1S/C21H31N5OS2/c1-2-14-6-7-15-16(12-14)29-20-18(15)19(22)24-21(25-20)28-13-17(27)23-8-11-26-9-4-3-5-10-26/h14H,2-13H2,1H3,(H,23,27)(H2,22,24,25)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | CUJZAMRWOQMHTO-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1CCc2c(C1)sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23 |
| SMILES | CACTVS | 3.385 | CC[CH]1CCc2c(C1)sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)C1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)C1 |
