ethyl 5-methyl-4-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: ethyl 5-methyl-4-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: ethyl 5-methyl-4-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 5-methyl-4-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-[(phenylthio)methyl]-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 5-methyl-4-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 5-methyl-4-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-[(phenylthio)methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester Formula: C23H29N4O2S2+ MolecularWeight: 457.63196

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(N=C(N=C2S1)CSC3=CC=CC=C3)N4CCC[NH+](CC4)C)C

Isomeric SMILES

CCOC(=O)C1=C(C2=C(N=C(N=C2S1)CSC3=CC=CC=C3)N4CCC[NH+](CC4)C)C

InChI

InChI=1S/C23H28N4O2S2/c1-4-29-23(28)20-16(2)19-21(27-12-8-11-26(3)13-14-27)24-18(25-22(19)31-20)15-30-17-9-6-5-7-10-17/h5-7,9-10H,4,8,11-15H2,1-3H3/p+1