3-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-7-methoxycarbonyl-2-sulfanylidene-quinazolin-4-olate

Systemtic Name: 3-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-7-methoxycarbonyl-2-sulfanylidene-quinazolin-4-olate Openeye Name: 3-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-7-methoxycarbonyl-2-thioxo-quinazolin-4-olate CAS Name: 3-[2-[4-(3-chlorophenyl)-1-piperazin-1-iumyl]ethyl]-7-methoxycarbonyl-2-sulfanylidene-4-quinazolinolate IUPAC Name: 3-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-7-methoxycarbonyl-2-sulfanylidenequinazolin-4-olate Traditional Name: 7-carbomethoxy-3-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-2-thioxo-quinazolin-4-olate Formula: C22H23ClN4O3S MolecularWeight: 458.96102

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=NC(=S)N(C(=C2C=C1)[O-])CC[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

Isomeric SMILES

COC(=O)C1=CC2=NC(=S)N(C(=C2C=C1)[O-])CC[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C22H23ClN4O3S/c1-30-21(29)15-5-6-18-19(13-15)24-22(31)27(20(18)28)12-9-25-7-10-26(11-8-25)17-4-2-3-16(23)14-17/h2-6,13-14,28H,7-12H2,1H3