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9LM

Summary
Name:2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide
Formula:C21 H23 N3 O3 S2
Formal charge:0
Formula weight:429.556 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide
OpenEye OEToolkits2.0.62-phenyl-~{N}-propan-2-yl-6-thiophen-2-ylsulfonyl-5,7-dihydro-4~{H}-pyrrolo[2,3-c]pyridine-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(cc2CCN(Cc2n1C(=O)NC(C)C)S(=O)(c3cccs3)=O)c4ccccc4
InChIInChI1.03InChI=1S/C21H23N3O3S2/c1-15(2)22-21(25)24-18(16-7-4-3-5-8-16)13-17-10-11-23(14-19(17)24)29(26,27)20-9-6-12-28-20/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,22,25)
InChIKeyInChI1.03TYBYSTDSEWDDKH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)NC(=O)n1c2CN(CCc2cc1c3ccccc3)[S](=O)(=O)c4sccc4
SMILESCACTVS3.385CC(C)NC(=O)n1c2CN(CCc2cc1c3ccccc3)[S](=O)(=O)c4sccc4
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)NC(=O)n1c(cc2c1CN(CC2)S(=O)(=O)c3cccs3)c4ccccc4
SMILESOpenEye OEToolkits2.0.6CC(C)NC(=O)n1c(cc2c1CN(CC2)S(=O)(=O)c3cccs3)c4ccccc4

218500

PDB entries from 2024-04-17

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