YBN

3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-2-carboxylate

Created:2012-09-24
Last modified:  2012-11-30

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count54
Aromatic Bond Count16
2D diagram of YBN

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Chemical Component Summary

Name3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-2-carboxylate
Systematic Name (OpenEye OEToolkits)(3-methoxyphenyl)methyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
FormulaC22 H23 N O4 S
Molecular Weight397.487
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCc1cccc(OC)c1)c4sc2ccccc2c4OC3CCNCC3
SMILESCACTVS3.370COc1cccc(COC(=O)c2sc3ccccc3c2OC4CCNCC4)c1
SMILESOpenEye OEToolkits1.7.6COc1cccc(c1)COC(=O)c2c(c3ccccc3s2)OC4CCNCC4
Canonical SMILESCACTVS3.370 COc1cccc(COC(=O)c2sc3ccccc3c2OC4CCNCC4)c1
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cccc(c1)COC(=O)c2c(c3ccccc3s2)OC4CCNCC4
InChIInChI1.03 InChI=1S/C22H23NO4S/c1-25-17-6-4-5-15(13-17)14-26-22(24)21-20(27-16-9-11-23-12-10-16)18-7-2-3-8-19(18)28-21/h2-8,13,16,23H,9-12,14H2,1H3
InChIKeyInChI1.03 GEVWCNOQZDSSIG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 70678410
ChEMBL CHEMBL2312449