I07

{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

Created: 2023-07-24
Last modified:  2023-12-27

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count1
Bond Count46
Aromatic Bond Count15
2D diagram of I07
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Chemical Component 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
Systematic Name (OpenEye OEToolkits)[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
FormulaC18 H17 N3 O3 S2
Molecular Weight387.476
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01COc1cccc(c1)CN1N=Cc2c(C1=O)n(C)c1cc(sc12)[S+]([O-])C
SMILESCACTVS3.385COc1cccc(CN2N=Cc3c4sc(cc4n(C)c3C2=O)[S+](C)[O-])c1
SMILESOpenEye OEToolkits2.0.7Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)OC)[S+](C)[O-]
Canonical SMILESCACTVS3.385 COc1cccc(CN2N=Cc3c4sc(cc4n(C)c3C2=O)[S@@+](C)[O-])c1
Canonical SMILESOpenEye OEToolkits2.0.7 Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)OC)[S@@+](C)[O-]
InChIInChI1.06 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
InChIKeyInChI1.06 MORBXZMIXGYQDB-AREMUKBSSA-N

Related Resource References

Resource NameReference
PubChem 93473084