XZB

N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2-carboximidamide

Created: 2015-04-03
Last modified:  2015-04-22

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count0
Bond Count55
Aromatic Bond Count11
2D diagram of XZB
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Chemical Component Summary

NameN-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2-carboximidamide
Systematic Name (OpenEye OEToolkits)N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
FormulaC21 H20 F3 N3 O3 S2
Molecular Weight483.527
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4
SMILESOpenEye OEToolkits1.7.6CN1C=C(c2c(cc(s2)C(=NC3CCS(=O)(=O)CC3)N)C1=O)c4cccc(c4)C(F)(F)F
Canonical SMILESCACTVS3.385 CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(N)=NC4CC[S](=O)(=O)CC4
Canonical SMILESOpenEye OEToolkits1.7.6 CN1C=C(c2c(cc(s2)/C(=N/C3CCS(=O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F
InChIInChI1.03 InChI=1S/C21H20F3N3O3S2/c1-27-11-16(12-3-2-4-13(9-12)21(22,23)24)18-15(20(27)28)10-17(31-18)19(25)26-14-5-7-32(29,30)8-6-14/h2-4,9-11,14H,5-8H2,1H3,(H2,25,26)
InChIKeyInChI1.03 UCISVEKCUIGBJX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3770949
PubChem 91668540
ChEMBL CHEMBL3770949