(7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-acetamido-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C20H19BrN3O4S+ MolecularWeight: 477.35156

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Br

Isomeric SMILES

CC(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Br

InChI

InChI=1S/C20H18BrN3O4S/c1-11(25)22-19-18(14-4-2-3-5-15(14)29-19)20(27)28-10-13-8-17(26)24-9-12(21)6-7-16(24)23-13/h6-9H,2-5,10H2,1H3,(H,22,25,27)/p+1