A5E

3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one

Created:	2017-08-16
Last modified:	2017-11-01

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1 entries where A5E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	0
Bond Count	21
Aromatic Bond Count	5

2D diagram of A5E

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Chemical Component Summary
Name	3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one
Systematic Name (OpenEye OEToolkits)	3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one
Formula	C₈ H₈ N₂ O S
Molecular Weight	180.227
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C1CCC(=NN1)c2sccc2
SMILES	OpenEye OEToolkits	2.0.6	c1cc(sc1)C2=NNC(=O)CC2
Canonical SMILES	CACTVS	3.385	O=C1CCC(=NN1)c2sccc2
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(sc1)C2=NNC(=O)CC2
InChI	InChI	1.03	InChI=1S/C8H8N2OS/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKey	InChI	1.03	SLIODHPLYGIMCY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	723696

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.