3-(5-methylpyridin-2-yl)-2-[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-1-yl]propan-2-yl]sulfanyl-1H-quinazolin-3-ium-4-one

Systemtic Name: 3-(5-methylpyridin-2-yl)-2-[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-1-yl]propan-2-yl]sulfanyl-1H-quinazolin-3-ium-4-one Openeye Name: 2-[(1S)-2-(4-benzylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]sulfanyl-3-(5-methyl-2-pyridyl)-1H-quinazolin-3-ium-4-one CAS Name: 3-(5-methyl-2-pyridinyl)-2-[[(2S)-1-oxo-1-[4-(phenylmethyl)-1-piperazinyl]propan-2-yl]thio]-1H-quinazolin-3-ium-4-one IUPAC Name: 2-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methylpyridin-2-yl)-1H-quinazolin-3-ium-4-one Traditional Name: 2-[[(1S)-2-(4-benzylpiperazino)-2-keto-1-methyl-ethyl]thio]-3-(5-methyl-2-pyridyl)-1H-quinazolin-3-ium-4-one Formula: C28H30N5O2S+ MolecularWeight: 500.6351

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN=C(C=C1)[N+]2=C(NC3=CC=CC=C3C2=O)SC(C)C(=O)N4CCN(CC4)CC5=CC=CC=C5

Isomeric SMILES

CC1=CN=C(C=C1)[N+]2=C(NC3=CC=CC=C3C2=O)S[C@@H](C)C(=O)N4CCN(CC4)CC5=CC=CC=C5

InChI

InChI=1S/C28H29N5O2S/c1-20-12-13-25(29-18-20)33-27(35)23-10-6-7-11-24(23)30-28(33)36-21(2)26(34)32-16-14-31(15-17-32)19-22-8-4-3-5-9-22/h3-13,18,21H,14-17,19H2,1-2H3/p+1/t21-/m0/s1