A1IAF

[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-morpholin-4-ylethylamino)phenyl]methanone

Created:	2024-05-07
Last modified:	2025-04-16

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1 entries where A1IAF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	22

2D diagram of A1IAF

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Chemical Component Summary
Name	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-morpholin-4-ylethylamino)phenyl]methanone
Synonyms	[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]{2-[(2-morpholinoethyl)amino]phenyl}methanone
Systematic Name (OpenEye OEToolkits)	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-morpholin-4-ylethylamino)phenyl]methanone
Formula	C₂₇ H₂₆ N₂ O₄ S
Molecular Weight	474.571
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4NCCN5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O)NCCN5CCOCC5
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4NCCN5CCOCC5
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O)NCCN5CCOCC5
InChI	InChI	1.06	InChI=1S/C27H26N2O4S/c30-19-7-5-18(6-8-19)27-25(22-10-9-20(31)17-24(22)34-27)26(32)21-3-1-2-4-23(21)28-11-12-29-13-15-33-16-14-29/h1-10,17,28,30-31H,11-16H2
InChIKey	InChI	1.06	RXOCKHFCIVFNLT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172916350

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.