I07
概要
表記: | {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 |
組成式: | C18 H17 N3 O3 S2 |
電荷: | 0 |
化学式量: | 387.476 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
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 |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
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-] |