3-(2-methoxyethyl)-7-(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbonyl-2-sulfanylidene-quinazolin-4-olate

Systemtic Name: 3-(2-methoxyethyl)-7-(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbonyl-2-sulfanylidene-quinazolin-4-olate Openeye Name: 3-(2-methoxyethyl)-7-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-2-thioxo-quinazolin-4-olate CAS Name: 3-(2-methoxyethyl)-7-[oxo-[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]-2-sulfanylidene-4-quinazolinolate IUPAC Name: 3-(2-methoxyethyl)-7-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-2-sulfanylidenequinazolin-4-olate Traditional Name: 3-(2-methoxyethyl)-7-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-2-thioxo-quinazolin-4-olate Formula: C21H23N5O3S MolecularWeight: 425.50402

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Descriptors Computed from Structure

Canonical SMILES:

COCCN1C(=C2C=CC(=CC2=NC1=S)C(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)[O-]

Isomeric SMILES

COCCN1C(=C2C=CC(=CC2=NC1=S)C(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)[O-]

InChI

InChI=1S/C21H23N5O3S/c1-29-13-12-26-20(28)16-6-5-15(14-17(16)23-21(26)30)19(27)25-10-8-24(9-11-25)18-4-2-3-7-22-18/h2-7,14,28H,8-13H2,1H3