8US

N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide

Created:2017-03-03
Last modified:  2018-01-10

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count1
Bond Count46
Aromatic Bond Count11
2D diagram of 8US

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Chemical Component Summary

NameN-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-(6-fluoranyl-1-oxidanylidene-2~{H}-isoquinolin-7-yl)-5-[(3~{R})-3-oxidanylpyrrolidin-1-yl]thiophene-2-sulfonamide
FormulaC17 H16 F N3 O4 S2
Molecular Weight409.455
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3(NS(c1ccc(s1)N2CCC(C2)O)(=O)=O)cc4c(cc3F)C=CNC4=O
SMILESCACTVS3.385O[CH]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
SMILESOpenEye OEToolkits2.0.6c1cc(sc1N2CCC(C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O
Canonical SMILESCACTVS3.385 O[C@@H]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(sc1N2CC[C@H](C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O
InChIInChI1.03 InChI=1S/C17H16FN3O4S2/c18-13-7-10-3-5-19-17(23)12(10)8-14(13)20-27(24,25)16-2-1-15(26-16)21-6-4-11(22)9-21/h1-3,5,7-8,11,20,22H,4,6,9H2,(H,19,23)/t11-/m1/s1
InChIKeyInChI1.03 DSUZLJDXUJUTGI-LLVKDONJSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4063104
PubChem 121378588
ChEMBL CHEMBL4063104