ethyl 4-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[4-(2-thienylmethylamino)quinazolin-2-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[4-(thiophen-2-ylmethylamino)-2-quinazolinyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[4-(2-thenylamino)quinazolin-2-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H26N5O2S+ MolecularWeight: 412.52844

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=CC=CC=C3C(=N2)NCC4=CC=CS4

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=CC=CC=C3C(=N2)NCC4=CC=CS4

InChI

InChI=1S/C21H25N5O2S/c1-2-28-21(27)26-11-9-25(10-12-26)15-19-23-18-8-4-3-7-17(18)20(24-19)22-14-16-6-5-13-29-16/h3-8,13H,2,9-12,14-15H2,1H3,(H,22,23,24)/p+1