6IR

5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[4-(2-azanylethylsulfamoyl)phenyl]pentanamide

Created: 2017-10-24
Last modified:  2018-01-03

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count3
Bond Count58
Aromatic Bond Count6
2D diagram of 6IR
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Chemical Component Summary

Name5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[4-(2-azanylethylsulfamoyl)phenyl]pentanamide
Systematic Name (OpenEye OEToolkits)5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[4-(2-azanylethylsulfamoyl)phenyl]pentanamide
FormulaC18 H27 N5 O4 S2
Molecular Weight441.568
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NCCN[S](=O)(=O)c1ccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc1
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)NCCN
Canonical SMILESCACTVS3.385 NCCN[S](=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)S(=O)(=O)NCCN
InChIInChI1.03 InChI=1S/C18H27N5O4S2/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17/h5-8,14-15,17,20H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25)/t14-,15-,17-/m0/s1
InChIKeyInChI1.03 ZDLCBMIPYXADBN-ZOBUZTSGSA-N

Related Resource References

Resource NameReference
PubChem 11520269