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MJE

Summary
Name:4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
Formula:C20 H12 Cl2 N2 O3 S
Formal charge:0
Formula weight:431.292 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)
InChIKeyInChI1.03LDKVVDVRWBVBGM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl
SMILESCACTVS3.385Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O
SMILESOpenEye OEToolkits2.0.7Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O

219140

PDB entries from 2024-05-01

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