7BR

2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile

Created:2016-09-29
Last modified:  2016-12-21

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count52
Aromatic Bond Count6
2D diagram of 7BR

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Chemical Component Summary

Name2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
Systematic Name (OpenEye OEToolkits)2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
FormulaC19 H23 F N2 O4 S
Molecular Weight394.46
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC1(CC[S](=O)(=O)CC1)[CH]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2
SMILESOpenEye OEToolkits2.0.6CC1(CCS(=O)(=O)CC1)C2CC(=O)N(C2)CCOc3ccc(c(c3)C#N)F
Canonical SMILESCACTVS3.385 CC1(CC[S](=O)(=O)CC1)[C@H]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2
Canonical SMILESOpenEye OEToolkits2.0.6 CC1(CCS(=O)(=O)CC1)[C@@H]2CC(=O)N(C2)CCOc3ccc(c(c3)C#N)F
InChIInChI1.03 InChI=1S/C19H23FN2O4S/c1-19(4-8-27(24,25)9-5-19)15-11-18(23)22(13-15)6-7-26-16-2-3-17(20)14(10-16)12-21/h2-3,10,15H,4-9,11,13H2,1H3/t15-/m1/s1
InChIKeyInChI1.03 SYEMWCXBADSSGE-OAHLLOKOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3922315
PubChem 122707120
ChEMBL CHEMBL3922315