I07
Summary
| Name: | {6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate |
| Formula: | C18 H17 N3 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 387.476 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate |
| OpenEye OEToolkits | 2.0.7 | [10-[(3-methoxyphenyl)methyl]-7-methyl-9-oxidanylidene-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-4-yl]-methyl-oxidanidyl-sulfanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1cccc(c1)CN1N=Cc2c(C1=O)n(C)c1cc(sc12)[S+]([O-])C |
| InChI | InChI | 1.06 | InChI=1S/C18H17N3O3S2/c1-20-14-8-15(26(3)23)25-17(14)13-9-19-21(18(22)16(13)20)10-11-5-4-6-12(7-11)24-2/h4-9H,10H2,1-3H3/t26-/m1/s1 |
| InChIKey | InChI | 1.06 | MORBXZMIXGYQDB-AREMUKBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(CN2N=Cc3c4sc(cc4n(C)c3C2=O)[S@@+](C)[O-])c1 |
| SMILES | CACTVS | 3.385 | COc1cccc(CN2N=Cc3c4sc(cc4n(C)c3C2=O)[S+](C)[O-])c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)OC)[S@@+](C)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)OC)[S+](C)[O-] |
