2-(butanethioylamino)-N-(1-methyl-2-oxidanylidene-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide

Systemtic Name: 2-(butanethioylamino)-N-(1-methyl-2-oxidanylidene-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide Openeye Name: 2-(butanethioylamino)-N-[1-methyl-2-oxo-5-(2-pyridyl)-3H-1,4-benzodiazepin-3-yl]propanamide CAS Name: N-[1-methyl-2-oxo-5-(2-pyridinyl)-3H-1,4-benzodiazepin-3-yl]-2-(1-sulfanylidenebutylamino)propanamide IUPAC Name: 2-(butanethioylamino)-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide Traditional Name: 2-(butanethioylamino)-N-[2-keto-1-methyl-5-(2-pyridyl)-3H-1,4-benzodiazepin-3-yl]propionamide Formula: C22H25N5O2S MolecularWeight: 423.5312

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=S)NC(C)C(=O)NC1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=N3)C

Isomeric SMILES

CCCC(=S)NC(C)C(=O)NC1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=N3)C

InChI

InChI=1S/C22H25N5O2S/c1-4-9-18(30)24-14(2)21(28)26-20-22(29)27(3)17-12-6-5-10-15(17)19(25-20)16-11-7-8-13-23-16/h5-8,10-14,20H,4,9H2,1-3H3,(H,24,30)(H,26,28)