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

Systemtic Name: ethyl 2-[(1S)-1-(azepan-1-ium-1-yl)ethyl]-5-methyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: ethyl 2-[(1S)-1-(azepan-1-ium-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 2-[(1S)-1-(1-azepan-1-iumyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(1S)-1-(azepan-1-ium-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 2-[(1S)-1-(azepan-1-ium-1-yl)ethyl]-4-keto-5-methyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester Formula: C18H26N3O3S+ MolecularWeight: 364.48234

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O3S/c1-4-24-18(23)14-11(2)13-16(22)19-15(20-17(13)25-14)12(3)21-9-7-5-6-8-10-21/h12H,4-10H2,1-3H3,(H,19,20,22)/p+1/t12-/m0/s1