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RRR

Summary
Name:4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE
Formula:C18 H17 Cl N4 O3 S2
Formal charge:0
Formula weight:436.936 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-{[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
OpenEye OEToolkits1.5.0(4S)-4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(1H-pyrrolo[4,5-c]pyridin-2-ylmethyl)piperazin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc4sc(/C=C/S(=O)(=O)N3CC(=O)N(Cc2cc1cnccc1n2)CC3)cc4
SMILES_CANONICALCACTVS3.341Clc1sc(cc1)/C=C/[S](=O)(=O)N2CCN(Cc3[nH]c4ccncc4c3)C(=O)C2
SMILESCACTVS3.341Clc1sc(cc1)C=C[S](=O)(=O)N2CCN(Cc3[nH]c4ccncc4c3)C(=O)C2
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(sc1\C=C\S(=O)(=O)[N@]2CCN(C(=O)C2)Cc3cc4cnccc4[nH]3)Cl
SMILESOpenEye OEToolkits1.5.0c1cc(sc1C=CS(=O)(=O)N2CCN(C(=O)C2)Cc3cc4cnccc4[nH]3)Cl
InChIInChI1.03InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+
InChIKeyInChI1.03PLWVUIRWJVKSSD-XBXARRHUSA-N

218853

PDB entries from 2024-04-24

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