butyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-bis(oxidanylidene)-4-phenylsulfanyl-pyrrol-1-yl]benzoate

Systemtic Name: butyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-bis(oxidanylidene)-4-phenylsulfanyl-pyrrol-1-yl]benzoate Openeye Name: butyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-4-phenylsulfanyl-pyrrol-1-yl]benzoate CAS Name: 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-4-(phenylthio)-1-pyrrolyl]benzoic acid butyl ester IUPAC Name: butyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzoate Traditional Name: 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-diketo-4-(phenylthio)-3-pyrrolin-1-yl]benzoic acid butyl ester Formula: C30H28N2O4S MolecularWeight: 512.61932

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N4CCC5=CC=CC=C5C4

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C30H28N2O4S/c1-2-3-19-36-30(35)22-13-15-24(16-14-22)32-28(33)26(27(29(32)34)37-25-11-5-4-6-12-25)31-18-17-21-9-7-8-10-23(21)20-31/h4-16H,2-3,17-20H2,1H3