diethyl-[2-[4-oxidanylidene-7-(pyridin-3-ylmethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium

Systemtic Name: diethyl-[2-[4-oxidanylidene-7-(pyridin-3-ylmethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium Openeye Name: diethyl-[2-[4-oxo-7-(3-pyridylmethylcarbamoyl)-2-thioxo-1H-quinazolin-3-yl]ethyl]ammonium CAS Name: diethyl-[2-[4-oxo-7-[oxo-(3-pyridinylmethylamino)methyl]-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]ammonium IUPAC Name: diethyl-[2-[4-oxo-7-(pyridin-3-ylmethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium Traditional Name: diethyl-[2-[4-keto-7-(3-pyridylmethylcarbamoyl)-2-thioxo-1H-quinazolin-3-yl]ethyl]ammonium Formula: C21H26N5O2S+ MolecularWeight: 412.52844

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCN1C(=O)C2=C(C=C(C=C2)C(=O)NCC3=CN=CC=C3)NC1=S

Isomeric SMILES

CC[NH+](CC)CCN1C(=O)C2=C(C=C(C=C2)C(=O)NCC3=CN=CC=C3)NC1=S

InChI

InChI=1S/C21H25N5O2S/c1-3-25(4-2)10-11-26-20(28)17-8-7-16(12-18(17)24-21(26)29)19(27)23-14-15-6-5-9-22-13-15/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,23,27)(H,24,29)/p+1