(phenylmethyl) 4-(3-azanyl-2-pyridin-2-ylsulfanyl-pyridin-4-yl)butanoate

Systemtic Name: (phenylmethyl) 4-(3-azanyl-2-pyridin-2-ylsulfanyl-pyridin-4-yl)butanoate Openeye Name: benzyl 4-[3-amino-2-(2-pyridylsulfanyl)-4-pyridyl]butanoate CAS Name: 4-[3-amino-2-(2-pyridinylthio)-4-pyridinyl]butanoic acid (phenylmethyl) ester IUPAC Name: benzyl 4-(3-amino-2-pyridin-2-ylsulfanylpyridin-4-yl)butanoate Traditional Name: 4-[3-amino-2-(2-pyridylthio)-4-pyridyl]butyric acid benzyl ester Formula: C21H21N3O2S MolecularWeight: 379.47534

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)CCCC2=C(C(=NC=C2)SC3=CC=CC=N3)N

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)CCCC2=C(C(=NC=C2)SC3=CC=CC=N3)N

InChI

InChI=1S/C21H21N3O2S/c22-20-17(12-14-24-21(20)27-18-10-4-5-13-23-18)9-6-11-19(25)26-15-16-7-2-1-3-8-16/h1-5,7-8,10,12-14H,6,9,11,15,22H2