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

Systemtic Name: propyl 2-[3-(azepan-1-yl)-2,5-bis(oxidanylidene)-4-phenylsulfanyl-pyrrol-1-yl]benzoate Openeye Name: propyl 2-[3-(azepan-1-yl)-2,5-dioxo-4-phenylsulfanyl-pyrrol-1-yl]benzoate CAS Name: 2-[3-(1-azepanyl)-2,5-dioxo-4-(phenylthio)-1-pyrrolyl]benzoic acid propyl ester IUPAC Name: propyl 2-[3-(azepan-1-yl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzoate Traditional Name: 2-[3-(azepan-1-yl)-2,5-diketo-4-(phenylthio)-3-pyrrolin-1-yl]benzoic acid propyl ester Formula: C26H28N2O4S MolecularWeight: 464.57652

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC(=O)C1=CC=CC=C1N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N4CCCCCC4

Isomeric SMILES

CCCOC(=O)C1=CC=CC=C1N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N4CCCCCC4

InChI

InChI=1S/C26H28N2O4S/c1-2-18-32-26(31)20-14-8-9-15-21(20)28-24(29)22(27-16-10-3-4-11-17-27)23(25(28)30)33-19-12-6-5-7-13-19/h5-9,12-15H,2-4,10-11,16-18H2,1H3