WB7

1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide

Created:2020-10-07
Last modified:  2021-04-21

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count69
Aromatic Bond Count17
2D diagram of WB7
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Chemical Component Summary

Name1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide
Systematic Name (OpenEye OEToolkits)1'-[(2-chlorophenyl)methyl]-~{N}-[(4-methylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
FormulaC27 H29 Cl N2 O4 S2
Molecular Weight545.113
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCc1ccc(S(=O)(=O)C)cc1)c4sc5C2(CCN(CC2)Cc3ccccc3Cl)OCCc5c4
SMILESCACTVS3.385C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CCN(CC4)Cc5ccccc5Cl)c2)cc1
SMILESOpenEye OEToolkits2.0.7CS(=O)(=O)c1ccc(cc1)CNC(=O)c2cc3c(s2)C4(CCN(CC4)Cc5ccccc5Cl)OCC3
Canonical SMILESCACTVS3.385 C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CCN(CC4)Cc5ccccc5Cl)c2)cc1
Canonical SMILESOpenEye OEToolkits2.0.7 CS(=O)(=O)c1ccc(cc1)CNC(=O)c2cc3c(s2)C4(CCN(CC4)Cc5ccccc5Cl)OCC3
InChIInChI1.03 InChI=1S/C27H29ClN2O4S2/c1-36(32,33)22-8-6-19(7-9-22)17-29-26(31)24-16-20-10-15-34-27(25(20)35-24)11-13-30(14-12-27)18-21-4-2-3-5-23(21)28/h2-9,16H,10-15,17-18H2,1H3,(H,29,31)
InChIKeyInChI1.03 FADIARAUFGUAAD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155899157