2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]-3-(2H-1,2,3-triazol-4-ylsulfanyl)propanoic acid

Systemtic Name: 2-[[2-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoranyl-phenyl]carbonylamino]-3-(2H-1,2,3-triazol-4-ylsulfanyl)propanoic acid Openeye Name: 2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-3-fluoro-benzoyl]amino]-3-(2H-triazol-4-ylsulfanyl)propanoic acid CAS Name: 2-[[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorophenyl]-oxomethyl]amino]-3-(2H-triazol-4-ylthio)propanoic acid IUPAC Name: 2-[[2-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-3-(2H-triazol-4-ylsulfanyl)propanoic acid Traditional Name: 2-[[3-fluoro-2-[(4-keto-2,7-dimethyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]-3-(2H-triazol-4-ylthio)propionic acid Formula: C26H24FN7O4S MolecularWeight: 549.576663

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)NC(=NC2=O)C)CN(CC#C)C3=C(C=CC=C3F)C(=O)NC(CSC4=NNN=C4)C(=O)O

Isomeric SMILES

CC1=C(C=C2C(=C1)NC(=NC2=O)C)CN(CC#C)C3=C(C=CC=C3F)C(=O)NC(CSC4=NNN=C4)C(=O)O

InChI

InChI=1S/C26H24FN7O4S/c1-4-8-34(12-16-10-18-20(9-14(16)2)29-15(3)30-25(18)36)23-17(6-5-7-19(23)27)24(35)31-21(26(37)38)13-39-22-11-28-33-32-22/h1,5-7,9-11,21H,8,12-13H2,2-3H3,(H,31,35)(H,37,38)(H,28,32,33)(H,29,30,36)