68E

5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide

Created:	2016-02-17
Last modified:	2016-07-06

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2 entries where 68E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	22

2D diagram of 68E

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Chemical Component Summary
Name	5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide
Systematic Name (OpenEye OEToolkits)	4-methoxy-2-methyl-5-[5-(3-oxidanylprop-1-ynyl)thiophen-2-yl]-~{N}-quinolin-8-ylsulfonyl-benzamide
Formula	C₂₅ H₂₀ N₂ O₅ S₂
Molecular Weight	492.567
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(cc(C)c(C(=O)NS(=O)(c1cccc2cccnc12)=O)cc3c4sc(cc4)C#CCO)OC
SMILES	CACTVS	3.385	COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](=O)(=O)c3cccc4cccnc34
SMILES	OpenEye OEToolkits	2.0.4	Cc1cc(c(cc1C(=O)NS(=O)(=O)c2cccc3c2nccc3)c4ccc(s4)C#CCO)OC
Canonical SMILES	CACTVS	3.385	COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](=O)(=O)c3cccc4cccnc34
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1cc(c(cc1C(=O)NS(=O)(=O)c2cccc3c2nccc3)c4ccc(s4)C#CCO)OC
InChI	InChI	1.03	InChI=1S/C25H20N2O5S2/c1-16-14-21(32-2)20(22-11-10-18(33-22)8-5-13-28)15-19(16)25(29)27-34(30,31)23-9-3-6-17-7-4-12-26-24(17)23/h3-4,6-7,9-12,14-15,28H,13H2,1-2H3,(H,27,29)
InChIKey	InChI	1.03	IGHQXATTWZGDIH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	121232416
ChEMBL	CHEMBL4282493

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.