H2E

2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one

Created:2018-11-08
Last modified:  2019-03-20

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count74
Aromatic Bond Count12
2D diagram of H2E

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Chemical Component Summary

Name2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one
Systematic Name (OpenEye OEToolkits)2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one
FormulaC29 H32 N2 O5 S
Molecular Weight520.64
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6
SMILESOpenEye OEToolkits2.0.6CC(CN1CCOCC1)Oc2ccc3c(c2)Cc4cccc(c4S3)C5=CC(=O)C=C(O5)N6CCOCC6
Canonical SMILESCACTVS3.385 C[C@H](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H](CN1CCOCC1)Oc2ccc3c(c2)Cc4cccc(c4S3)C5=CC(=O)C=C(O5)N6CCOCC6
InChIInChI1.03 InChI=1S/C29H32N2O5S/c1-20(19-30-7-11-33-12-8-30)35-24-5-6-27-22(16-24)15-21-3-2-4-25(29(21)37-27)26-17-23(32)18-28(36-26)31-9-13-34-14-10-31/h2-6,16-18,20H,7-15,19H2,1H3/t20-/m1/s1
InChIKeyInChI1.03 HRZBUHAVTBTHTM-HXUWFJFHSA-N

Related Resource References

Resource NameReference
PubChem 138753227