2-[[4-[(E)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one

Systemtic Name: 2-[[4-[(E)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Openeye Name: 2-[[4-[(E)-3-(3-thienyl)prop-2-enoyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one CAS Name: 2-[[4-[(E)-1-oxo-3-(3-thiophenyl)prop-2-enyl]-1-piperazin-1-iumyl]methyl]-1H-quinazolin-4-one IUPAC Name: 2-[[4-[(E)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Traditional Name: 2-[[4-[(E)-3-(3-thienyl)acryloyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Formula: C20H21N4O2S+ MolecularWeight: 381.47134

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC(=O)C3=CC=CC=C3N2)C(=O)C=CC4=CSC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC(=O)C3=CC=CC=C3N2)C(=O)/C=C/C4=CSC=C4

InChI

InChI=1S/C20H20N4O2S/c25-19(6-5-15-7-12-27-14-15)24-10-8-23(9-11-24)13-18-21-17-4-2-1-3-16(17)20(26)22-18/h1-7,12,14H,8-11,13H2,(H,21,22,26)/p+1/b6-5+