(4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium

Systemtic Name: (4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium Openeye Name: (1-carboxy-3-methylsulfanyl-propyl)-(2-phenylbenzofuro[3,2-d]pyrimidin-4-yl)ammonium CAS Name: [1-hydroxy-4-(methylthio)-1-oxobutan-2-yl]-(2-phenyl-4-benzofuro[3,2-d]pyrimidinyl)ammonium IUPAC Name: (1-hydroxy-4-methylsulfanyl-1-oxobutan-2-yl)-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium Traditional Name: [1-carboxy-3-(methylthio)propyl]-(2-phenylbenzofuro[3,2-d]pyrimidin-4-yl)ammonium Formula: C21H20N3O3S+ MolecularWeight: 394.4668

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)[NH2+]C1=NC(=NC2=C1OC3=CC=CC=C32)C4=CC=CC=C4

Isomeric SMILES

CSCCC(C(=O)O)[NH2+]C1=NC(=NC2=C1OC3=CC=CC=C32)C4=CC=CC=C4

InChI

InChI=1S/C21H19N3O3S/c1-28-12-11-15(21(25)26)22-20-18-17(14-9-5-6-10-16(14)27-18)23-19(24-20)13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H,25,26)(H,22,23,24)/p+1