ethyl 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(6-oxidanyl-4-oxidanylidene-2-sulfanylidene-1H-pyrimidin-5-yl)-3-phenyl-propanoate

Systemtic Name: ethyl 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(6-oxidanyl-4-oxidanylidene-2-sulfanylidene-1H-pyrimidin-5-yl)-3-phenyl-propanoate Openeye Name: ethyl 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(6-hydroxy-4-oxo-2-thioxo-1H-pyrimidin-5-yl)-3-phenyl-propanoate CAS Name: 2-[4-(dimethylamino)-1-pyridin-1-iumyl]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-3-phenylpropanoic acid ethyl ester IUPAC Name: ethyl 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-3-phenylpropanoate Traditional Name: 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(6-hydroxy-4-keto-2-thioxo-1H-pyrimidin-5-yl)-3-phenyl-propionic acid ethyl ester Formula: C22H25N4O4S+ MolecularWeight: 441.5233

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C(C1=CC=CC=C1)C2=C(NC(=S)NC2=O)O)[N+]3=CC=C(C=C3)N(C)C

Isomeric SMILES

CCOC(=O)C(C(C1=CC=CC=C1)C2=C(NC(=S)NC2=O)O)[N+]3=CC=C(C=C3)N(C)C

InChI

InChI=1S/C22H24N4O4S/c1-4-30-21(29)18(26-12-10-15(11-13-26)25(2)3)16(14-8-6-5-7-9-14)17-19(27)23-22(31)24-20(17)28/h5-13,16,18H,4H2,1-3H3,(H2-,23,24,27,28,31)/p+1