methyl 4-[2-[(4-azanyl-6-oxidanylidene-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]ethanoylamino]benzoate

Systemtic Name: methyl 4-[2-[(4-azanyl-6-oxidanylidene-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 4-[[2-[(3-allyl-4-amino-6-oxo-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[2-[(4-amino-6-oxo-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[(4-amino-6-oxo-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(3-allyl-4-amino-6-keto-1H-pyrimidin-3-ium-2-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C17H19N4O4S+ MolecularWeight: 375.42216

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=[N+](C(=CC(=O)N2)N)CC=C

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=[N+](C(=CC(=O)N2)N)CC=C

InChI

InChI=1S/C17H18N4O4S/c1-3-8-21-13(18)9-14(22)20-17(21)26-10-15(23)19-12-6-4-11(5-7-12)16(24)25-2/h3-7,9H,1,8,10H2,2H3,(H3,18,19,22,23,24)/p+1