9JN

~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide

Created:2017-05-25
Last modified:  2017-07-12

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count47
Aromatic Bond Count21
2D diagram of 9JN
Toggle HydrogenToggle Labels

Chemical Component Summary

Name~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
FormulaC20 H18 N4 O S
Molecular Weight362.448
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385NC[CH](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)C(CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4
Canonical SMILESCACTVS3.385 NC[C@@H](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)[C@@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4
InChIInChI1.03 InChI=1S/C20H18N4OS/c21-10-17(13-5-2-1-3-6-13)24-20(25)18-9-14(12-26-18)16-11-23-19-15(16)7-4-8-22-19/h1-9,11-12,17H,10,21H2,(H,22,23)(H,24,25)/t17-/m1/s1
InChIKeyInChI1.03 ZNBOMXQVNVLXCZ-QGZVFWFLSA-N

Related Resource References

Resource NameReference
PubChem 129012088