ethyl 2-(azepan-1-ium-1-ylmethyl)-5-methyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: ethyl 2-(azepan-1-ium-1-ylmethyl)-5-methyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: ethyl 2-(azepan-1-ium-1-ylmethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 2-(1-azepan-1-iumylmethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester IUPAC Name: ethyl 2-(azepan-1-ium-1-ylmethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 2-(azepan-1-ium-1-ylmethyl)-4-keto-5-methyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester Formula: C17H24N3O3S+ MolecularWeight: 350.45576

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)C[NH+]3CCCCCC3)C

Isomeric SMILES

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)C[NH+]3CCCCCC3)C

InChI

InChI=1S/C17H23N3O3S/c1-3-23-17(22)14-11(2)13-15(21)18-12(19-16(13)24-14)10-20-8-6-4-5-7-9-20/h3-10H2,1-2H3,(H,18,19,21)/p+1