ethyl (4S)-4-(3-nitrophenyl)-2-oxidanylidene-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S)-4-(3-nitrophenyl)-2-oxidanylidene-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-(3-nitrophenyl)-2-oxo-6-(4-thiomorpholin-4-iumylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-2-keto-4-(3-nitrophenyl)-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C18H23N4O5S+ MolecularWeight: 407.46402

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=CC(=CC=C2)[N+](=O)[O-])C[NH+]3CCSCC3

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@H]1C2=CC(=CC=C2)[N+](=O)[O-])C[NH+]3CCSCC3

InChI

InChI=1S/C18H22N4O5S/c1-2-27-17(23)15-14(11-21-6-8-28-9-7-21)19-18(24)20-16(15)12-4-3-5-13(10-12)22(25)26/h3-5,10,16H,2,6-9,11H2,1H3,(H2,19,20,24)/p+1/t16-/m0/s1