5RT

1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide

Created: 2015-11-18
Last modified:  2016-04-27

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count62
Aromatic Bond Count21
2D diagram of 5RT
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Chemical Component Summary

Name1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide
Systematic Name (OpenEye OEToolkits)1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide
FormulaC25 H22 F3 N3 O3 S2
Molecular Weight533.586
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cn1ccc2c1cccc2[S](=O)(=O)N(CC(F)(F)F)c3ccc4N(CCCc4c3)C(=O)c5sccc5
SMILESOpenEye OEToolkits2.0.4Cn1ccc2c1cccc2S(=O)(=O)N(CC(F)(F)F)c3ccc4c(c3)CCCN4C(=O)c5cccs5
Canonical SMILESCACTVS3.385 Cn1ccc2c1cccc2[S](=O)(=O)N(CC(F)(F)F)c3ccc4N(CCCc4c3)C(=O)c5sccc5
Canonical SMILESOpenEye OEToolkits2.0.4 Cn1ccc2c1cccc2S(=O)(=O)N(CC(F)(F)F)c3ccc4c(c3)CCCN4C(=O)c5cccs5
InChIInChI1.03 InChI=1S/C25H22F3N3O3S2/c1-29-13-11-19-21(29)6-2-8-23(19)36(33,34)31(16-25(26,27)28)18-9-10-20-17(15-18)5-3-12-30(20)24(32)22-7-4-14-35-22/h2,4,6-11,13-15H,3,5,12,16H2,1H3
InChIKeyInChI1.03 MGKISJPOEOHZCS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3793914
PubChem 118987241
ChEMBL CHEMBL3793914