tert-butyl 2-[3-(2-azanyl-1-cyano-9-oxidanylidene-4H-pyrrolo[2,1-b]quinazolin-3-yl)-4-oxidanylidene-quinazolin-2-yl]sulfanylethanoate

Systemtic Name: tert-butyl 2-[3-(2-azanyl-1-cyano-9-oxidanylidene-4H-pyrrolo[2,1-b]quinazolin-3-yl)-4-oxidanylidene-quinazolin-2-yl]sulfanylethanoate Openeye Name: tert-butyl 2-[3-(2-amino-1-cyano-9-oxo-4H-pyrrolo[2,1-b]quinazolin-3-yl)-4-oxo-quinazolin-2-yl]sulfanylacetate CAS Name: 2-[[3-(2-amino-1-cyano-9-oxo-4H-pyrrolo[2,1-b]quinazolin-3-yl)-4-oxo-2-quinazolinyl]thio]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[3-(2-amino-1-cyano-9-oxo-4H-pyrrolo[2,1-b]quinazolin-3-yl)-4-oxoquinazolin-2-yl]sulfanylacetate Traditional Name: 2-[[3-(2-amino-1-cyano-9-keto-4H-pyrrolo[2,1-b]quinazolin-3-yl)-4-keto-quinazolin-2-yl]thio]acetic acid tert-butyl ester Formula: C26H22N6O4S MolecularWeight: 514.55568

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=C4NC5=CC=CC=C5C(=O)N4C(=C3N)C#N

Isomeric SMILES

CC(C)(C)OC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=C4NC5=CC=CC=C5C(=O)N4C(=C3N)C#N

InChI

InChI=1S/C26H22N6O4S/c1-26(2,3)36-19(33)13-37-25-30-17-11-7-5-9-15(17)24(35)32(25)21-20(28)18(12-27)31-22(21)29-16-10-6-4-8-14(16)23(31)34/h4-11,29H,13,28H2,1-3H3