ethyl 3-[7-[2-(4-cyanophenyl)-2-oxidanylidene-ethyl]-5-oxidanylidene-2-sulfanylidene-3,4-dihydro-1H-1,2-benzodiazepin-2-ium-4-yl]propanoate

Systemtic Name: ethyl 3-[7-[2-(4-cyanophenyl)-2-oxidanylidene-ethyl]-5-oxidanylidene-2-sulfanylidene-3,4-dihydro-1H-1,2-benzodiazepin-2-ium-4-yl]propanoate Openeye Name: ethyl 3-[7-[2-(4-cyanophenyl)-2-oxo-ethyl]-5-oxo-2-thioxo-3,4-dihydro-1H-1,2-benzodiazepin-2-ium-4-yl]propanoate CAS Name: 3-[7-[2-(4-cyanophenyl)-2-oxoethyl]-5-oxo-2-sulfanylidene-3,4-dihydro-1H-1,2-benzodiazepin-2-ium-4-yl]propanoic acid ethyl ester IUPAC Name: ethyl 3-[7-[2-(4-cyanophenyl)-2-oxoethyl]-5-oxo-2-sulfanylidene-3,4-dihydro-1H-1,2-benzodiazepin-2-ium-4-yl]propanoate Traditional Name: 3-[7-[2-(4-cyanophenyl)-2-keto-ethyl]-5-keto-2-thioxo-3,4-dihydro-1H-1,2-benzodiazepin-2-ium-4-yl]propionic acid ethyl ester Formula: C23H22N3O4S+ MolecularWeight: 436.50348

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCC1C[N+](=S)NC2=C(C1=O)C=C(C=C2)CC(=O)C3=CC=C(C=C3)C#N

Isomeric SMILES

CCOC(=O)CCC1C[N+](=S)NC2=C(C1=O)C=C(C=C2)CC(=O)C3=CC=C(C=C3)C#N

InChI

InChI=1S/C23H21N3O4S/c1-2-30-22(28)10-8-18-14-26(31)25-20-9-5-16(11-19(20)23(18)29)12-21(27)17-6-3-15(13-24)4-7-17/h3-7,9,11,18H,2,8,10,12,14H2,1H3/p+1