2-bromanylbenzoic acid; N-ethyl-1-[[2-(4-phenylsulfanylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]butan-2-amine

Systemtic Name: 2-bromanylbenzoic acid; N-ethyl-1-[[2-(4-phenylsulfanylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]butan-2-amine Openeye Name: 2-bromobenzoic acid; N-ethyl-1-[[2-(4-phenylsulfanylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]butan-2-amine CAS Name: 2-bromobenzoic acid; N-ethyl-1-[[2-[4-(phenylthio)phenyl]-3H-1,5-benzodiazepin-4-yl]thio]-2-butanamine IUPAC Name: 2-bromobenzoic acid; N-ethyl-1-[[2-(4-phenylsulfanylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]butan-2-amine Traditional Name: 2-bromobenzoic acid; ethyl-[1-[[[2-[4-(phenylthio)phenyl]-3H-1,5-benzodiazepin-4-yl]thio]methyl]propyl]amine Formula: C34H34BrN3O2S2 MolecularWeight: 660.68666

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CSC1=NC2=CC=CC=C2N=C(C1)C3=CC=C(C=C3)SC4=CC=CC=C4)NCC.C1=CC=C(C(=C1)C(=O)O)Br

Isomeric SMILES

CCC(CSC1=NC2=CC=CC=C2N=C(C1)C3=CC=C(C=C3)SC4=CC=CC=C4)NCC.C1=CC=C(C(=C1)C(=O)O)Br

InChI

InChI=1S/C27H29N3S2.C7H5BrO2/c1-3-21(28-4-2)19-31-27-18-26(29-24-12-8-9-13-25(24)30-27)20-14-16-23(17-15-20)32-22-10-6-5-7-11-22;8-6-4-2-1-3-5(6)7(9)10/h5-17,21,28H,3-4,18-19H2,1-2H3;1-4H,(H,9,10)