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QMF

Summary
Name:3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzothiophene-2-carboxylic acid
Formula:C21 H19 N3 O4 S
Formal charge:0
Formula weight:409.458 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzothiophene-2-carboxylic acid
OpenEye OEToolkits2.0.73-[[[4-(cyclopropylcarbamoylamino)phenyl]carbonylamino]methyl]-1-benzothiophene-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC1CC1)Nc1ccc(cc1)C(=O)NCc1c2ccccc2sc1C(=O)O
InChIInChI1.03InChI=1S/C21H19N3O4S/c25-19(12-5-7-13(8-6-12)23-21(28)24-14-9-10-14)22-11-16-15-3-1-2-4-17(15)29-18(16)20(26)27/h1-8,14H,9-11H2,(H,22,25)(H,26,27)(H2,23,24,28)
InChIKeyInChI1.03QEXGILIVIRXXHM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1sc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
SMILESCACTVS3.385OC(=O)c1sc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)c(c(s2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)c(c(s2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4

222415

數據於2024-07-10公開中

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