7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-yl-ethanoyl]amino]-3-[(6-methoxy-1-oxidanidyl-pyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-yl-ethanoyl]amino]-3-[(6-methoxy-1-oxidanidyl-pyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[2-(cyanomethylcarbamoylamino)-2-(2-thienyl)acetyl]amino]-3-[(6-methoxy-1-oxido-pyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-[[(cyanomethylamino)-oxomethyl]amino]-1-oxo-2-thiophen-2-ylethyl]amino]-3-[[(6-methoxy-1-oxido-3-pyridazin-1-iumyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[2-(cyanomethylcarbamoylamino)-2-(2-thienyl)acetyl]amino]-8-keto-3-[[(6-methoxy-1-oxido-pyridazin-1-ium-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C22H21N7O7S3 MolecularWeight: 591.63984

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Descriptors Computed from Structure

Canonical SMILES:

COC1=[N+](N=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CS4)NC(=O)NCC#N)SC2)C(=O)O)[O-]

Isomeric SMILES

COC1=[N+](N=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CS4)NC(=O)NCC#N)SC2)C(=O)O)[O-]

InChI

InChI=1S/C22H21N7O7S3/c1-36-14-5-4-13(27-29(14)35)38-9-11-10-39-20-16(19(31)28(20)17(11)21(32)33)25-18(30)15(12-3-2-8-37-12)26-22(34)24-7-6-23/h2-5,8,15-16,20H,7,9-10H2,1H3,(H,25,30)(H,32,33)(H2,24,26,34)