[(4S)-5-ethoxycarbonyl-2-oxidanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[(2-methylphenyl)methyl]azanium

Systemtic Name: [(4S)-5-ethoxycarbonyl-2-oxidanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[(2-methylphenyl)methyl]azanium Openeye Name: [(4S)-5-ethoxycarbonyl-2-oxo-4-(2-thienyl)-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-(o-tolylmethyl)ammonium CAS Name: [(4S)-5-ethoxycarbonyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[(2-methylphenyl)methyl]ammonium IUPAC Name: [(4S)-5-ethoxycarbonyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[(2-methylphenyl)methyl]azanium Traditional Name: [(4S)-5-carbethoxy-2-keto-4-(2-thienyl)-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-(2-methylbenzyl)ammonium Formula: C21H26N3O3S+ MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=CC=CS2)C[NH+](C)CC3=CC=CC=C3C

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@@H]1C2=CC=CS2)C[NH+](C)CC3=CC=CC=C3C

InChI

InChI=1S/C21H25N3O3S/c1-4-27-20(25)18-16(13-24(3)12-15-9-6-5-8-14(15)2)22-21(26)23-19(18)17-10-7-11-28-17/h5-11,19H,4,12-13H2,1-3H3,(H2,22,23,26)/p+1/t19-/m1/s1