Y3M
Summary
| Name: | ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate |
| Formula: | C25 H22 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 474.532 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate |
| OpenEye OEToolkits | 1.7.6 | ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-oxidanyl-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC)c6c5N=C1C(=C(O)CCC1)C(c4oc(Sc2nc3c(n2)cccc3)cc4)c5cn6 |
| InChI | InChI | 1.03 | InChI=1S/C25H22N4O4S/c1-2-32-24(31)23-22-13(12-26-23)20(21-16(27-22)8-5-9-17(21)30)18-10-11-19(33-18)34-25-28-14-6-3-4-7-15(14)29-25/h3-4,6-7,10-12,20,26,30H,2,5,8-9H2,1H3,(H,28,29)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | POXQKNUAFHJFKI-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1[nH]cc2[C@H](c3oc(Sc4[nH]c5ccccc5n4)cc3)C6=C(O)CCCC6=Nc12 |
| SMILES | CACTVS | 3.385 | CCOC(=O)c1[nH]cc2[CH](c3oc(Sc4[nH]c5ccccc5n4)cc3)C6=C(O)CCCC6=Nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(CCCC3=N2)O)c4ccc(o4)Sc5[nH]c6ccccc6n5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOC(=O)c1c2c(c[nH]1)C(C3=C(CCCC3=N2)O)c4ccc(o4)Sc5[nH]c6ccccc6n5 |
