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SummaryGeometryRelated PDB entries

837

Summary
Name:ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate
Formula:C20 H19 N O5 S
Formal charge:0
Formula weight:385.434 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate
OpenEye OEToolkits2.0.6ethyl 4-(5-morpholin-4-yl-7-oxidanylidene-thieno[3,2-b]pyran-3-yl)benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc(C(OCC)=O)ccc1c2csc4c2OC(N3CCOCC3)=CC4=O
InChIInChI1.03InChI=1S/C20H19NO5S/c1-2-25-20(23)14-5-3-13(4-6-14)15-12-27-19-16(22)11-17(26-18(15)19)21-7-9-24-10-8-21/h3-6,11-12H,2,7-10H2,1H3
InChIKeyInChI1.03VRBZWFAUTHKRBB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4
SMILESCACTVS3.385CCOC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4
SMILES_CANONICALOpenEye OEToolkits2.0.6CCOC(=O)c1ccc(cc1)c2csc3c2OC(=CC3=O)N4CCOCC4
SMILESOpenEye OEToolkits2.0.6CCOC(=O)c1ccc(cc1)c2csc3c2OC(=CC3=O)N4CCOCC4

223532

건을2024-08-07부터공개중

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