2R4

8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one

Created:	2014-01-10
Last modified:	2021-03-01

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2 entries where 2R4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	21

2D diagram of 2R4

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Chemical Component Summary
Name	8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one
Synonyms	NU7441
Systematic Name (OpenEye OEToolkits)	8-dibenzothiophen-4-yl-2-morpholin-4-yl-chromen-4-one
Formula	C₂₅ H₁₉ N O₃ S
Molecular Weight	413.488
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C5c6cccc(c2cccc1c3c(sc12)cccc3)c6OC(N4CCOCC4)=C5
SMILES	CACTVS	3.385	O=C1C=C(Oc2c1cccc2c3cccc4c3sc5ccccc45)N6CCOCC6
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3cccc(c3s2)c4cccc5c4OC(=CC5=O)N6CCOCC6
Canonical SMILES	CACTVS	3.385	O=C1C=C(Oc2c1cccc2c3cccc4c3sc5ccccc45)N6CCOCC6
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3cccc(c3s2)c4cccc5c4OC(=CC5=O)N6CCOCC6
InChI	InChI	1.03	InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2
InChIKey	InChI	1.03	JAMULYFATHSZJM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL188678
PubChem	11327430
ChEMBL	CHEMBL188678
ChEBI	CHEBI:91361
CCDC/CSD	FULZIY

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.