N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-ethanamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-ethanamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-acetamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-chlorophenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]acetamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetamide Traditional Name: 2-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]thio]-N-piperonyl-acetamide Formula: C21H16ClN5O3S MolecularWeight: 453.90144

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NC=NC4=C3C=NN4C5=CC=C(C=C5)Cl

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NC=NC4=C3C=NN4C5=CC=C(C=C5)Cl

InChI

InChI=1S/C21H16ClN5O3S/c22-14-2-4-15(5-3-14)27-20-16(9-26-27)21(25-11-24-20)31-10-19(28)23-8-13-1-6-17-18(7-13)30-12-29-17/h1-7,9,11H,8,10,12H2,(H,23,28)