3-[7-[(4-cyanophenyl)carbonylamino]-5-oxidanylidene-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoic acid

Systemtic Name: 3-[7-[(4-cyanophenyl)carbonylamino]-5-oxidanylidene-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoic acid Openeye Name: 3-[7-[(4-cyanobenzoyl)amino]-5-oxo-2-thioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoic acid CAS Name: 3-[7-[[(4-cyanophenyl)-oxomethyl]amino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoic acid IUPAC Name: 3-[7-[(4-cyanobenzoyl)amino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoic acid Traditional Name: 3-[7-[(4-cyanobenzoyl)amino]-5-keto-2-thioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propionic acid Formula: C20H16N4O4S MolecularWeight: 408.43044

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C#N)C(=O)N1CCC(=O)O

Isomeric SMILES

C1C(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C#N)C(=O)N1CCC(=O)O

InChI

InChI=1S/C20H16N4O4S/c21-10-12-1-3-13(4-2-12)19(27)22-14-5-6-16-15(9-14)20(28)24(8-7-18(25)26)11-17(29)23-16/h1-6,9H,7-8,11H2,(H,22,27)(H,23,29)(H,25,26)