4-[[6-methyl-5-[2-(3-nitrophenyl)ethoxycarbonyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]methoxycarbonyl]benzoic acid

Systemtic Name: 4-[[6-methyl-5-[2-(3-nitrophenyl)ethoxycarbonyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]methoxycarbonyl]benzoic acid Openeye Name: 4-[[6-methyl-5-[2-(3-nitrophenyl)ethoxycarbonyl]-2-thioxo-3,4-dihydro-1H-pyrimidin-4-yl]methoxycarbonyl]benzoic acid CAS Name: 4-[[6-methyl-5-[2-(3-nitrophenyl)ethoxy-oxomethyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]methoxy-oxomethyl]benzoic acid IUPAC Name: 4-[[6-methyl-5-[2-(3-nitrophenyl)ethoxycarbonyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]methoxycarbonyl]benzoic acid Traditional Name: 4-[[6-methyl-5-[2-(3-nitrophenyl)ethoxycarbonyl]-2-thioxo-3,4-dihydro-1H-pyrimidin-4-yl]methoxycarbonyl]benzoic acid Formula: C23H21N3O8S MolecularWeight: 499.49314

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(NC(=S)N1)COC(=O)C2=CC=C(C=C2)C(=O)O)C(=O)OCCC3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(NC(=S)N1)COC(=O)C2=CC=C(C=C2)C(=O)O)C(=O)OCCC3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C23H21N3O8S/c1-13-19(22(30)33-10-9-14-3-2-4-17(11-14)26(31)32)18(25-23(35)24-13)12-34-21(29)16-7-5-15(6-8-16)20(27)28/h2-8,11,18H,9-10,12H2,1H3,(H,27,28)(H2,24,25,35)