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NK3

Summary
Name:OTS964
Formula:C23 H24 N2 O2 S
Formal charge:0
Formula weight:392.514 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(9aM)-9-{4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl}-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one
OpenEye OEToolkits2.0.79-[4-[(2~{R})-1-(dimethylamino)propan-2-yl]phenyl]-6-methyl-8-oxidanyl-5~{H}-thieno[2,3-c]quinolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN(C)CC(C)c1ccc(cc1)c1c2c(NC(=O)c3sccc32)c(C)cc1O
InChIInChI1.03InChI=1S/C23H24N2O2S/c1-13-11-18(26)19(16-7-5-15(6-8-16)14(2)12-25(3)4)20-17-9-10-28-22(17)23(27)24-21(13)20/h5-11,14,26H,12H2,1-4H3,(H,24,27)/t14-/m0/s1
InChIKeyInChI1.03XCFRUAOZMVFDPQ-AWEZNQCLSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](CN(C)C)c1ccc(cc1)c2c(O)cc(C)c3NC(=O)c4sccc4c23
SMILESCACTVS3.385C[CH](CN(C)C)c1ccc(cc1)c2c(O)cc(C)c3NC(=O)c4sccc4c23
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(c(c-2c1NC(=O)c3c2ccs3)c4ccc(cc4)[C@@H](C)CN(C)C)O
SMILESOpenEye OEToolkits2.0.7Cc1cc(c(c-2c1NC(=O)c3c2ccs3)c4ccc(cc4)C(C)CN(C)C)O

222415

PDB entries from 2024-07-10

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