8DB

6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione

Created:	2021-10-08
Last modified:	2022-08-22

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	11

2D diagram of 8DB

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Chemical Component Summary
Name	6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione
Systematic Name (OpenEye OEToolkits)	6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione
Formula	C₁₃ H₈ N₂ O₃ S
Molecular Weight	272.279
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C1N=NC(=O)c2cc(OCc3sccc3)ccc12
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)COc2ccc3c(c2)C(=O)N=NC3=O
Canonical SMILES	CACTVS	3.385	O=C1N=NC(=O)c2cc(OCc3sccc3)ccc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)COc2ccc3c(c2)C(=O)N=NC3=O
InChI	InChI	1.06	InChI=1S/C13H8N2O3S/c16-12-10-4-3-8(6-11(10)13(17)15-14-12)18-7-9-2-1-5-19-9/h1-6H,7H2
InChIKey	InChI	1.06	YWHUYRIBEINGLH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	163203941

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.