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

Systemtic Name: ethyl (4S)-4-(2,5-dimethylphenyl)-2-oxidanylidene-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(4-thiomorpholin-4-iumylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-4-(2,5-dimethylphenyl)-2-keto-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C20H28N3O3S+ MolecularWeight: 390.51962

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N3O3S/c1-4-26-19(24)17-16(12-23-7-9-27-10-8-23)21-20(25)22-18(17)15-11-13(2)5-6-14(15)3/h5-6,11,18H,4,7-10,12H2,1-3H3,(H2,21,22,25)/p+1/t18-/m0/s1