2-methyl-5-methylsulfanyl-4-[(phenylmethyl)amino]thieno[3,4-d]pyrimidine-7-carboxylate; (phenylmethyl)azanium

Systemtic Name: 2-methyl-5-methylsulfanyl-4-[(phenylmethyl)amino]thieno[3,4-d]pyrimidine-7-carboxylate; (phenylmethyl)azanium Openeye Name: 4-(benzylamino)-2-methyl-5-methylsulfanyl-thieno[3,4-d]pyrimidine-7-carboxylate; benzylammonium CAS Name: 2-methyl-5-(methylthio)-4-[(phenylmethyl)amino]-7-thieno[3,4-d]pyrimidinecarboxylate; (phenylmethyl)ammonium IUPAC Name: 4-(benzylamino)-2-methyl-5-methylsulfanylthieno[3,4-d]pyrimidine-7-carboxylate; benzylazanium Traditional Name: 4-(benzylamino)-2-methyl-5-(methylthio)thieno[3,4-d]pyrimidine-7-carboxylate; benzylammonium Formula: C23H24N4O2S2 MolecularWeight: 452.59226

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(SC(=C2C(=N1)NCC3=CC=CC=C3)SC)C(=O)[O-].C1=CC=C(C=C1)C[NH3+]

Isomeric SMILES

CC1=NC2=C(SC(=C2C(=N1)NCC3=CC=CC=C3)SC)C(=O)[O-].C1=CC=C(C=C1)C[NH3+]

InChI

InChI=1S/C16H15N3O2S2.C7H9N/c1-9-18-12-11(16(22-2)23-13(12)15(20)21)14(19-9)17-8-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7/h3-7H,8H2,1-2H3,(H,20,21)(H,17,18,19);1-5H,6,8H2