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

Systemtic Name: butyl 4-[3-(azepan-1-yl)-2,5-bis(oxidanylidene)-4-phenylsulfanyl-pyrrol-1-yl]benzoate Openeye Name: butyl 4-[3-(azepan-1-yl)-2,5-dioxo-4-phenylsulfanyl-pyrrol-1-yl]benzoate CAS Name: 4-[3-(1-azepanyl)-2,5-dioxo-4-(phenylthio)-1-pyrrolyl]benzoic acid butyl ester IUPAC Name: butyl 4-[3-(azepan-1-yl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzoate Traditional Name: 4-[3-(azepan-1-yl)-2,5-diketo-4-(phenylthio)-3-pyrrolin-1-yl]benzoic acid butyl ester Formula: C27H30N2O4S MolecularWeight: 478.6031

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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)N4CCCCCC4

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N4CCCCCC4

InChI

InChI=1S/C27H30N2O4S/c1-2-3-19-33-27(32)20-13-15-21(16-14-20)29-25(30)23(28-17-9-4-5-10-18-28)24(26(29)31)34-22-11-7-6-8-12-22/h6-8,11-16H,2-5,9-10,17-19H2,1H3