3-(isoquinolin-1-ylmethyl)-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-(isoquinolin-1-ylmethyl)-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-(1-isoquinolylmethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-(1-isoquinolinylmethyl)-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-(isoquinolin-1-ylmethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-(1-isoquinolylmethyl)-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C23H19N3O4S2 MolecularWeight: 465.54466

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)O)CC4=NC=CC5=CC=CC=C54

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)O)CC4=NC=CC5=CC=CC=C54

InChI

InChI=1S/C23H19N3O4S2/c27-18(11-15-5-3-9-31-15)25-19-21(28)26-20(23(29)30)14(12-32-22(19)26)10-17-16-6-2-1-4-13(16)7-8-24-17/h1-9,19,22H,10-12H2,(H,25,27)(H,29,30)