D9N

methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate

Created: 2018-01-11
Last modified:  2018-08-22

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count67
Aromatic Bond Count23
2D diagram of D9N
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Chemical Component Summary

Namemethyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
Systematic Name (OpenEye OEToolkits)methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
FormulaC28 H26 N2 O6 S2
Molecular Weight550.646
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4)C(=O)OC)cc1
SMILESOpenEye OEToolkits2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccc(cc4)C(=O)OC
Canonical SMILESCACTVS3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4)C(=O)OC)cc1
Canonical SMILESOpenEye OEToolkits2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccc(cc4)C(=O)OC
InChIInChI1.03 InChI=1S/C28H26N2O6S2/c1-3-38(33,34)23-12-8-19(9-13-23)15-25(31)30-26-16-22(18-37-26)24-5-4-14-29-27(24)36-17-20-6-10-21(11-7-20)28(32)35-2/h4-14,16,18H,3,15,17H2,1-2H3,(H,30,31)
InChIKeyInChI1.03 QOZJVJXEWQEQGR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4168454
PubChem 134812713
ChEMBL CHEMBL4168454