17V

2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide

Created:2012-10-29
Last modified:  2013-01-04

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count46
Aromatic Bond Count16
2D diagram of 17V

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Chemical Component Summary

Name2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
Systematic Name (OpenEye OEToolkits)2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
FormulaC18 H18 N4 O2 S
Molecular Weight354.426
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N)c3cc4OCCc2c(sc(c1ncnn1C(C)C)c2)c4cc3
SMILESCACTVS3.370CC(C)n1ncnc1c2sc3c(CCOc4cc(ccc34)C(N)=O)c2
SMILESOpenEye OEToolkits1.7.6CC(C)n1c(ncn1)c2cc3c(s2)-c4ccc(cc4OCC3)C(=O)N
Canonical SMILESCACTVS3.370 CC(C)n1ncnc1c2sc3c(CCOc4cc(ccc34)C(N)=O)c2
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)n1c(ncn1)c2cc3c(s2)-c4ccc(cc4OCC3)C(=O)N
InChIInChI1.03 InChI=1S/C18H18N4O2S/c1-10(2)22-18(20-9-21-22)15-8-11-5-6-24-14-7-12(17(19)23)3-4-13(14)16(11)25-15/h3-4,7-10H,5-6H2,1-2H3,(H2,19,23)
InChIKeyInChI1.03 DJWGTNCIAUYYCQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2322764
PubChem 57900314
ChEMBL CHEMBL2322764