3-[[1-(3-chlorophenyl)-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]sulfanyl]propanoic acid

Systemtic Name: 3-[[1-(3-chlorophenyl)-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]sulfanyl]propanoic acid Openeye Name: 3-[[1-(3-chlorophenyl)-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]sulfanyl]propanoic acid CAS Name: 3-[[1-(3-chlorophenyl)-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]thio]propanoic acid IUPAC Name: 3-[[1-(3-chlorophenyl)-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]sulfanyl]propanoic acid Traditional Name: 3-[[1-(3-chlorophenyl)-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]thio]propionic acid Formula: C20H19ClN2O4S MolecularWeight: 418.89386

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)CC(=NN=C2C3=CC(=CC=C3)Cl)SCCC(=O)O)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)CC(=NN=C2C3=CC(=CC=C3)Cl)SCCC(=O)O)OC

InChI

InChI=1S/C20H19ClN2O4S/c1-26-16-9-13-10-18(28-7-6-19(24)25)22-23-20(15(13)11-17(16)27-2)12-4-3-5-14(21)8-12/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,24,25)