C58
Summary
| Name: | (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine |
| Formula: | C24 H25 N5 S |
| Formal charge: | 0 |
| Formula weight: | 415.554 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine |
| OpenEye OEToolkits | 1.7.6 | (2S)-3-phenyl-N1-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1ccc(cc1)c2nc(c3c(n2)sc4c3CCCC4)NCC(N)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C24H25N5S/c25-18(14-16-6-2-1-3-7-16)15-27-23-21-19-8-4-5-9-20(19)30-24(21)29-22(28-23)17-10-12-26-13-11-17/h1-3,6-7,10-13,18H,4-5,8-9,14-15,25H2,(H,27,28,29)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | NRHASZRDWOUMFD-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H](CNc1nc(nc2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5 |
| SMILES | CACTVS | 3.370 | N[CH](CNc1nc(nc2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@@H](CNc2c3c4c(sc3nc(n2)c5ccncc5)CCCC4)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(CNc2c3c4c(sc3nc(n2)c5ccncc5)CCCC4)N |
