3-(1,3-benzodioxol-5-ylmethyl)-7-[2-(dimethylazaniumyl)ethylcarbamoyl]-2-sulfanylidene-quinazolin-4-olate

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-[2-(dimethylazaniumyl)ethylcarbamoyl]-2-sulfanylidene-quinazolin-4-olate Openeye Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-[2-(dimethylammonio)ethylcarbamoyl]-2-thioxo-quinazolin-4-olate CAS Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-[[2-(dimethylammonio)ethylamino]-oxomethyl]-2-sulfanylidene-4-quinazolinolate IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-[2-(dimethylazaniumyl)ethylcarbamoyl]-2-sulfanylidenequinazolin-4-olate Traditional Name: 7-[2-(dimethylammonio)ethylcarbamoyl]-3-piperonyl-2-thioxo-quinazolin-4-olate Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCNC(=O)C1=CC2=NC(=S)N(C(=C2C=C1)[O-])CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C[NH+](C)CCNC(=O)C1=CC2=NC(=S)N(C(=C2C=C1)[O-])CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H22N4O4S/c1-24(2)8-7-22-19(26)14-4-5-15-16(10-14)23-21(30)25(20(15)27)11-13-3-6-17-18(9-13)29-12-28-17/h3-6,9-10,27H,7-8,11-12H2,1-2H3,(H,22,26)