F8S

2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid

Created:2018-03-15
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count46
Aromatic Bond Count12
2D diagram of F8S

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Chemical Component Summary

Name2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
Synonyms7-[1,1-bis(oxidanylidene)thian-4-yl Analog of Amlexanox
Systematic Name (OpenEye OEToolkits)2-azanyl-7-[1,1-bis(oxidanylidene)thian-4-yl]-5-oxidanylidene-chromeno[2,3-b]pyridine-3-carboxylic acid
FormulaC18 H16 N2 O6 S
Molecular Weight388.394
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4(c(cc3c(Oc1c(cc(cc1)C2CCS(CC2)(=O)=O)C3=O)n4)C(O)=O)N
SMILESCACTVS3.385Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CC[S](=O)(=O)CC4
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1C3CCS(=O)(=O)CC3)C(=O)c4cc(c(nc4O2)N)C(=O)O
Canonical SMILESCACTVS3.385 Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CC[S](=O)(=O)CC4
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc2c(cc1C3CCS(=O)(=O)CC3)C(=O)c4cc(c(nc4O2)N)C(=O)O
InChIInChI1.03 InChI=1S/C18H16N2O6S/c19-16-13(18(22)23)8-12-15(21)11-7-10(1-2-14(11)26-17(12)20-16)9-3-5-27(24,25)6-4-9/h1-2,7-9H,3-6H2,(H2,19,20)(H,22,23)
InChIKeyInChI1.03 YLXHHSZCWBYDQH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 130276782
ChEMBL CHEMBL4282790