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

Systemtic Name: ethyl 3-[7-[(4-cyanophenyl)carbamoyl]-5-oxidanylidene-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate Openeye Name: ethyl 3-[7-[(4-cyanophenyl)carbamoyl]-5-oxo-2-thioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate CAS Name: 3-[7-[(4-cyanoanilino)-oxomethyl]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoic acid ethyl ester IUPAC Name: ethyl 3-[7-[(4-cyanophenyl)carbamoyl]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate Traditional Name: 3-[7-[(4-cyanophenyl)carbamoyl]-5-keto-2-thioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propionic acid ethyl ester Formula: C22H20N4O4S MolecularWeight: 436.4836

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN1CC(=S)NC2=C(C1=O)C=C(C=C2)C(=O)NC3=CC=C(C=C3)C#N

Isomeric SMILES

CCOC(=O)CCN1CC(=S)NC2=C(C1=O)C=C(C=C2)C(=O)NC3=CC=C(C=C3)C#N

InChI

InChI=1S/C22H20N4O4S/c1-2-30-20(27)9-10-26-13-19(31)25-18-8-5-15(11-17(18)22(26)29)21(28)24-16-6-3-14(12-23)4-7-16/h3-8,11H,2,9-10,13H2,1H3,(H,24,28)(H,25,31)