88M

5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one

Created:	2017-01-12
Last modified:	2017-05-10

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1 entries where 88M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	12

2D diagram of 88M

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Chemical Component Summary
Name	5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
Systematic Name (OpenEye OEToolkits)	5-[2-[2,4-bis(fluoranyl)phenoxy]-5-[[ethyl-bis(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]-4-ethoxy-1-methyl-pyridin-2-one
Formula	C₂₂ H₂₄ F₂ N₂ O₅ S
Molecular Weight	466.498
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c(cc1NS(CC)(O)O)C2=CN(C(C=C2OCC)=O)C)Oc3ccc(cc3F)F
SMILES	CACTVS	3.385	CCOC1=CC(=O)N(C)C=C1c2cc(N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F
SMILES	OpenEye OEToolkits	2.0.6	CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F)NS(CC)(O)O)C
Canonical SMILES	CACTVS	3.385	CCOC1=CC(=O)N(C)C=C1c2cc(N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F)NS(CC)(O)O)C
InChI	InChI	1.03	InChI=1S/C22H24F2N2O5S/c1-4-30-21-12-22(27)26(3)13-17(21)16-11-15(25-32(28,29)5-2)7-9-19(16)31-20-8-6-14(23)10-18(20)24/h6-13,25,28-29H,4-5H2,1-3H3
InChIKey	InChI	1.03	JZIKIYOQVHKWKM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137348688

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