C70

2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide

Created:2010-10-20
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count47
Aromatic Bond Count17
2D diagram of C70

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Chemical Component Summary

Name2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide
Systematic Name (OpenEye OEToolkits)2-(4-chlorophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[2,3-d]pyridazine-7-carboxamide
FormulaC18 H18 Cl N5 O S
Molecular Weight387.886
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc4ccc(c2sc1c(nnc(c1c2)NC3CCCNC3)C(=O)N)cc4
SMILESCACTVS3.370NC(=O)c1nnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1c2cc3c(s2)c(nnc3NC4CCCNC4)C(=O)N)Cl
Canonical SMILESCACTVS3.370 NC(=O)c1nnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(ccc1c2cc3c(s2)c(nnc3N[C@H]4CCCNC4)C(=O)N)Cl
InChIInChI1.03 InChI=1S/C18H18ClN5OS/c19-11-5-3-10(4-6-11)14-8-13-16(26-14)15(17(20)25)23-24-18(13)22-12-2-1-7-21-9-12/h3-6,8,12,21H,1-2,7,9H2,(H2,20,25)(H,22,24)/t12-/m0/s1
InChIKeyInChI1.03 OIVCIDIQAWPEAZ-LBPRGKRZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1231624
PubChem 49786973
ChEMBL CHEMBL1231624