2-(7-bromanyl-3-ethyl-5-pyridin-2-yl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl)pentanoic acid

Systemtic Name: 2-(7-bromanyl-3-ethyl-5-pyridin-2-yl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl)pentanoic acid Openeye Name: 2-[7-bromo-3-ethyl-5-(2-pyridyl)-2-thioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid CAS Name: 2-[7-bromo-3-ethyl-5-(2-pyridinyl)-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl]pentanoic acid IUPAC Name: 2-(7-bromo-3-ethyl-5-pyridin-2-yl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl)pentanoic acid Traditional Name: 2-[7-bromo-3-ethyl-5-(2-pyridyl)-2-thioxo-3H-1,4-benzodiazepin-1-yl]valeric acid Formula: C21H22BrN3O2S MolecularWeight: 460.38728

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)O)N1C2=C(C=C(C=C2)Br)C(=NC(C1=S)CC)C3=CC=CC=N3

Isomeric SMILES

CCCC(C(=O)O)N1C2=C(C=C(C=C2)Br)C(=NC(C1=S)CC)C3=CC=CC=N3

InChI

InChI=1S/C21H22BrN3O2S/c1-3-7-18(21(26)27)25-17-10-9-13(22)12-14(17)19(16-8-5-6-11-23-16)24-15(4-2)20(25)28/h5-6,8-12,15,18H,3-4,7H2,1-2H3,(H,26,27)