ethyl 4-[(8-methylsulfanyl-5-oxidanylidene-1,2-dihydro-3-benzothiepin-2-yl)carbonylamino]benzoate

Systemtic Name: ethyl 4-[(8-methylsulfanyl-5-oxidanylidene-1,2-dihydro-3-benzothiepin-2-yl)carbonylamino]benzoate Openeye Name: ethyl 4-[(8-methylsulfanyl-5-oxo-1,2-dihydro-3-benzothiepine-2-carbonyl)amino]benzoate CAS Name: 4-[[[8-(methylthio)-5-oxo-1,2-dihydro-3-benzothiepin-2-yl]-oxomethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(8-methylsulfanyl-5-oxo-1,2-dihydro-3-benzothiepine-2-carbonyl)amino]benzoate Traditional Name: 4-[[5-keto-8-(methylthio)-1,2-dihydro-3-benzothiepin-2-carbonyl]amino]benzoic acid ethyl ester Formula: C21H21NO4S2 MolecularWeight: 415.52574

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2CC3=C(C=CC(=C3)SC)C(=O)CS2

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2CC3=C(C=CC(=C3)SC)C(=O)CS2

InChI

InChI=1S/C21H21NO4S2/c1-3-26-21(25)13-4-6-15(7-5-13)22-20(24)19-11-14-10-16(27-2)8-9-17(14)18(23)12-28-19/h4-10,19H,3,11-12H2,1-2H3,(H,22,24)