68T

5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide

Created: 2016-02-18
Last modified:  2016-07-06

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count56
Aromatic Bond Count17
2D diagram of 68T
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Chemical Component Summary

Name5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide
Systematic Name (OpenEye OEToolkits)2,4-dimethoxy-~{N}-(3-methoxyphenyl)sulfonyl-5-[5-(3-oxidanylprop-1-ynyl)thiophen-2-yl]benzamide
FormulaC23 H21 N O7 S2
Molecular Weight487.545
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(cc(OC)c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(c3cccc(OC)c3)=O)OC
SMILESCACTVS3.385COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO
SMILESOpenEye OEToolkits2.0.4COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO
Canonical SMILESCACTVS3.385 COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO
Canonical SMILESOpenEye OEToolkits2.0.4 COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO
InChIInChI1.03 InChI=1S/C23H21NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h4,6,8-10,12-14,25H,11H2,1-3H3,(H,24,26)
InChIKeyInChI1.03 GFHHFWCGCHIDBF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 121232415
ChEMBL CHEMBL3808633