6-(1-hydroxyethyl)-3-(2-isoquinolin-1-ylethylsulfanyl)-4-methyl-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Systemtic Name: 6-(1-hydroxyethyl)-3-(2-isoquinolin-1-ylethylsulfanyl)-4-methyl-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Openeye Name: 6-(1-hydroxyethyl)-3-[2-(1-isoquinolyl)ethylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid CAS Name: 6-(1-hydroxyethyl)-3-[2-(1-isoquinolinyl)ethylthio]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name: 6-(1-hydroxyethyl)-3-(2-isoquinolin-1-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Traditional Name: 6-(1-hydroxyethyl)-3-[2-(1-isoquinolyl)ethylthio]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1SCCC3=NC=CC4=CC=CC=C43)C(=O)O)C(C)O

Isomeric SMILES

CC1C2C(C(=O)N2C(=C1SCCC3=NC=CC4=CC=CC=C43)C(=O)O)C(C)O

InChI

InChI=1S/C21H22N2O4S/c1-11-17-16(12(2)24)20(25)23(17)18(21(26)27)19(11)28-10-8-15-14-6-4-3-5-13(14)7-9-22-15/h3-7,9,11-12,16-17,24H,8,10H2,1-2H3,(H,26,27)