(2S)-2-[[4-[(2-methylsulfanyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[4-[(2-methylsulfanyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[4-[(2-methylsulfanyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[4-[[2-(methylthio)-4-oxo-1H-quinazolin-6-yl]methyl-prop-2-ynylamino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[4-[(2-methylsulfanyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[4-[[4-keto-2-(methylthio)-1H-quinazolin-6-yl]methyl-propargyl-amino]benzoyl]amino]glutaric acid Formula: C25H24N4O6S MolecularWeight: 508.54626

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

CSC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C25H24N4O6S/c1-3-12-29(14-15-4-9-19-18(13-15)23(33)28-25(27-19)36-2)17-7-5-16(6-8-17)22(32)26-20(24(34)35)10-11-21(30)31/h1,4-9,13,20H,10-12,14H2,2H3,(H,26,32)(H,30,31)(H,34,35)(H,27,28,33)/t20-/m0/s1