(9Z)-7-(1-benzothiophen-2-ylcarbonylamino)-6-oxidanylidene-1,2,3,4,7,8,11,11a-octahydropyrido[1,2-a]azocine-4-carboxylic acid

Systemtic Name: (9Z)-7-(1-benzothiophen-2-ylcarbonylamino)-6-oxidanylidene-1,2,3,4,7,8,11,11a-octahydropyrido[1,2-a]azocine-4-carboxylic acid Openeye Name: (9Z)-7-(benzothiophene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,11,11a-octahydropyrido[1,2-a]azocine-4-carboxylic acid CAS Name: (9Z)-7-[[1-benzothiophen-2-yl(oxo)methyl]amino]-6-oxo-1,2,3,4,7,8,11,11a-octahydropyrido[1,2-a]azocine-4-carboxylic acid IUPAC Name: (9Z)-7-(1-benzothiophene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,11,11a-octahydropyrido[1,2-a]azocine-4-carboxylic acid Traditional Name: (9Z)-7-(benzothiophene-2-carbonylamino)-6-keto-1,2,3,4,7,8,11,11a-octahydropyrid[1,2-a]azocine-4-carboxylic acid Formula: C21H22N2O4S MolecularWeight: 398.47538

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC2CC=CCC(C(=O)N2C(C1)C(=O)O)NC(=O)C3=CC4=CC=CC=C4S3

Isomeric SMILES

C1CC2C/C=C\CC(C(=O)N2C(C1)C(=O)O)NC(=O)C3=CC4=CC=CC=C4S3

InChI

InChI=1S/C21H22N2O4S/c24-19(18-12-13-6-1-4-11-17(13)28-18)22-15-9-3-2-7-14-8-5-10-16(21(26)27)23(14)20(15)25/h1-4,6,11-12,14-16H,5,7-10H2,(H,22,24)(H,26,27)/b3-2-