methyl 4-oxidanylidene-2-[(N'-phenethylcarbamimidoyl)sulfanylmethyl]-1H-quinazoline-7-carboxylate

Systemtic Name: methyl 4-oxidanylidene-2-[(N'-phenethylcarbamimidoyl)sulfanylmethyl]-1H-quinazoline-7-carboxylate Openeye Name: methyl 4-oxo-2-[(N'-phenethylcarbamimidoyl)sulfanylmethyl]-1H-quinazoline-7-carboxylate CAS Name: 2-[[[amino(phenethylimino)methyl]thio]methyl]-4-oxo-1H-quinazoline-7-carboxylic acid methyl ester IUPAC Name: methyl 4-oxo-2-[(N'-phenethylcarbamimidoyl)sulfanylmethyl]-1H-quinazoline-7-carboxylate Traditional Name: 4-keto-2-[[(N'-phenethylamidino)thio]methyl]-1H-quinazoline-7-carboxylic acid methyl ester Formula: C20H20N4O3S MolecularWeight: 396.4628

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(=O)N=C(N2)CSC(=NCCC3=CC=CC=C3)N

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(=O)N=C(N2)CSC(=NCCC3=CC=CC=C3)N

InChI

InChI=1S/C20H20N4O3S/c1-27-19(26)14-7-8-15-16(11-14)23-17(24-18(15)25)12-28-20(21)22-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H2,21,22)(H,23,24,25)