A1IAD

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

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

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1 entries where A1IAD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	22

2D diagram of A1IAD

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Chemical Component Summary
Name	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-methylpropylamino)phenyl]methanone
Synonyms	[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][2-(isobutylamino)phenyl]methanone
Systematic Name (OpenEye OEToolkits)	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-methylpropylamino)phenyl]methanone
Formula	C₂₅ H₂₃ N O₃ S
Molecular Weight	417.52
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)CNc1ccccc1C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CNc1ccccc1C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
Canonical SMILES	CACTVS	3.385	CC(C)CNc1ccccc1C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)CNc1ccccc1C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
InChI	InChI	1.06	InChI=1S/C25H23NO3S/c1-15(2)14-26-21-6-4-3-5-19(21)24(29)23-20-12-11-18(28)13-22(20)30-25(23)16-7-9-17(27)10-8-16/h3-13,15,26-28H,14H2,1-2H3
InChIKey	InChI	1.06	LHXIHNYBKAUCPW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172916349

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