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JPC

Summary
Name:3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
Formula:C21 H17 Cl2 N O3 S
Formal charge:0
Formula weight:434.336 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-{[(2,4-dichlorophenyl)carbonyl](1-methylethyl)amino}-5-phenylthiophene-2-carboxylic acid
OpenEye OEToolkits1.5.03-[(2,4-dichlorophenyl)carbonyl-propan-2-yl-amino]-5-phenyl-thiophene-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)c2sc(cc2N(C(=O)c1ccc(Cl)cc1Cl)C(C)C)c3ccccc3
SMILES_CANONICALCACTVS3.341CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)=O)c3ccccc3
SMILESCACTVS3.341CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)=O)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)N(c1cc(sc1C(=O)O)c2ccccc2)C(=O)c3ccc(cc3Cl)Cl
SMILESOpenEye OEToolkits1.5.0CC(C)N(c1cc(sc1C(=O)O)c2ccccc2)C(=O)c3ccc(cc3Cl)Cl
InChIInChI1.03InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
InChIKeyInChI1.03UKNZREOUDLFUFF-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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