2-[4-(2,5-dihydropyrrol-1-yl)-3-nitro-phenyl]ethyl 4-(hydroxymethyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: 2-[4-(2,5-dihydropyrrol-1-yl)-3-nitro-phenyl]ethyl 4-(hydroxymethyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: 2-[4-(2,5-dihydropyrrol-1-yl)-3-nitro-phenyl]ethyl 4-(hydroxymethyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: 4-(hydroxymethyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid 2-[4-(2,5-dihydropyrrol-1-yl)-3-nitrophenyl]ethyl ester IUPAC Name: 2-[4-(2,5-dihydropyrrol-1-yl)-3-nitrophenyl]ethyl 4-(hydroxymethyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: 6-methyl-4-methylol-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid 2-[3-nitro-4-(3-pyrrolin-1-yl)phenyl]ethyl ester Formula: C19H22N4O5S MolecularWeight: 418.46678

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(NC(=S)N1)CO)C(=O)OCCC2=CC(=C(C=C2)N3CC=CC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(NC(=S)N1)CO)C(=O)OCCC2=CC(=C(C=C2)N3CC=CC3)[N+](=O)[O-]

InChI

InChI=1S/C19H22N4O5S/c1-12-17(14(11-24)21-19(29)20-12)18(25)28-9-6-13-4-5-15(16(10-13)23(26)27)22-7-2-3-8-22/h2-5,10,14,24H,6-9,11H2,1H3,(H2,20,21,29)