3-[2-[2-[[(2S)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-quinazolin-3-yl]propyl-dimethyl-azanium

Systemtic Name: 3-[2-[2-[[(2S)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-quinazolin-3-yl]propyl-dimethyl-azanium Openeye Name: 3-[2-[2-[[(1S)-1-cyano-1,2-dimethyl-propyl]amino]-2-oxo-ethyl]sulfanyl-4-oxo-quinazolin-3-yl]propyl-dimethyl-ammonium CAS Name: 3-[2-[[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]thio]-4-oxo-3-quinazolinyl]propyl-dimethylammonium IUPAC Name: 3-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium Traditional Name: 3-[2-[[2-[[(1S)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-ethyl]thio]-4-keto-quinazolin-3-yl]propyl-dimethyl-ammonium Formula: C21H30N5O2S+ MolecularWeight: 416.5602

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C#N)NC(=O)CSC1=NC2=CC=CC=C2C(=O)N1CCC[NH+](C)C

Isomeric SMILES

CC(C)[C@@](C)(C#N)NC(=O)CSC1=NC2=CC=CC=C2C(=O)N1CCC[NH+](C)C

InChI

InChI=1S/C21H29N5O2S/c1-15(2)21(3,14-22)24-18(27)13-29-20-23-17-10-7-6-9-16(17)19(28)26(20)12-8-11-25(4)5/h6-7,9-10,15H,8,11-13H2,1-5H3,(H,24,27)/p+1/t21-/m1/s1