4F4

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Summary

Name:N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}thiophene-2-carboxamide
Formula:C24 H19 N5 O2 S2
Formal charge:0
Molecular weight:473.57 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}thiophene-2-carboxamide
OpenEye OEToolkits1.9.2N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]thiophene-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2(ccc(NC(=O)c1cccs1)cc2)N(C(=O)Cn4c3c(cccc3)nn4)Cc5cscc5
InChIInChI1.03InChI=1S/C24H19N5O2S2/c30-23(15-29-21-5-2-1-4-20(21)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)25-24(31)22-6-3-12-33-22/h1-13,16H,14-15H2,(H,25,31)
InChIKeyInChI1.03HQQZSZFMWLZVJI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)c5sccc5)cc4
SMILESCACTVS3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)c5sccc5)cc4
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)NC(=O)c5cccs5
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)NC(=O)c5cccs5
171916
PDB entries from 2020-12-02