O1-tert-butyl O4-[[5-(2-phenylethynyl)thiophen-2-yl]methyl] 1,4-diazepane-1,4-dicarboxylate

Systemtic Name: O1-tert-butyl O4-[[5-(2-phenylethynyl)thiophen-2-yl]methyl] 1,4-diazepane-1,4-dicarboxylate Openeye Name: O1-tert-butyl O4-[[5-(2-phenylethynyl)-2-thienyl]methyl] 1,4-diazepane-1,4-dicarboxylate CAS Name: 1,4-diazepane-1,4-dicarboxylic acid O1-tert-butyl ester O4-[[5-(2-phenylethynyl)-2-thiophenyl]methyl] ester IUPAC Name: 1-O-tert-butyl 4-O-[[5-(2-phenylethynyl)thiophen-2-yl]methyl] 1,4-diazepane-1,4-dicarboxylate Traditional Name: 1,4-diazepane-1,4-dicarboxylic acid O1-tert-butyl ester O4-[[5-(2-phenylethynyl)-2-thienyl]methyl] ester Formula: C24H28N2O4S MolecularWeight: 440.55512

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)OCC2=CC=C(S2)C#CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)OCC2=CC=C(S2)C#CC3=CC=CC=C3

InChI

InChI=1S/C24H28N2O4S/c1-24(2,3)30-23(28)26-15-7-14-25(16-17-26)22(27)29-18-21-13-12-20(31-21)11-10-19-8-5-4-6-9-19/h4-6,8-9,12-13H,7,14-18H2,1-3H3