4-[[2-[(6-azanyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-1H-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-N-[(3-nitrophenyl)methyl]benzamide

Systemtic Name: 4-[[2-[(6-azanyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-1H-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-N-[(3-nitrophenyl)methyl]benzamide Openeye Name: 4-[[2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-1H-quinazolin-6-yl]methyl-prop-2-ynyl-amino]-N-[(3-nitrophenyl)methyl]benzamide CAS Name: 4-[[2-[[(6-amino-4-oxo-1H-pyrimidin-2-yl)thio]methyl]-4-oxo-1H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide IUPAC Name: 4-[[2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-1H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide Traditional Name: 4-[[2-[[(6-amino-4-keto-1H-pyrimidin-2-yl)thio]methyl]-4-keto-1H-quinazolin-6-yl]methyl-propargyl-amino]-N-(3-nitrobenzyl)benzamide Formula: C31H26N8O5S MolecularWeight: 622.65374

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Descriptors Computed from Structure

Canonical SMILES:

C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)CSC3=NC(=O)C=C(N3)N)C4=CC=C(C=C4)C(=O)NCC5=CC(=CC=C5)[N+](=O)[O-]

Isomeric SMILES

C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)CSC3=NC(=O)C=C(N3)N)C4=CC=C(C=C4)C(=O)NCC5=CC(=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C31H26N8O5S/c1-2-12-38(22-9-7-21(8-10-22)29(41)33-16-19-4-3-5-23(13-19)39(43)44)17-20-6-11-25-24(14-20)30(42)36-27(34-25)18-45-31-35-26(32)15-28(40)37-31/h1,3-11,13-15H,12,16-18H2,(H,33,41)(H,34,36,42)(H3,32,35,37,40)