ROG
Summary
| Name: | 2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine |
| Formula: | C17 H24 N4 S2 |
| Formal charge: | 0 |
| Formula weight: | 348.529 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.7 | 2-[[(3~{S})-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CCC(CN1C)CSc2nc(c3c(n2)sc4c3CCCC4)N |
| InChI | InChI | 1.03 | InChI=1S/C17H24N4S2/c1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | JTFCZCDNOWUZNN-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC[C@H](CSc2nc(N)c3c(sc4CCCCc34)n2)C1 |
| SMILES | CACTVS | 3.385 | CN1CCC[CH](CSc2nc(N)c3c(sc4CCCCc34)n2)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCC[C@@H](C1)CSc2nc(c3c4c(sc3n2)CCCC4)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCCC(C1)CSc2nc(c3c4c(sc3n2)CCCC4)N |
