3-[[3-oxidanylidene-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-phenyl-propanoic acid

Systemtic Name: 3-[[3-oxidanylidene-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-phenyl-propanoic acid Openeye Name: 3-[[3-oxo-4-[4-(2-pyridylamino)butyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-phenyl-propanoic acid CAS Name: 3-[[3-oxo-4-[4-(2-pyridinylamino)butyl]-1,4-benzoxazin-7-yl]thio]-3-phenylpropanoic acid IUPAC Name: 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-phenylpropanoic acid Traditional Name: 3-[[3-keto-4-[4-(2-pyridylamino)butyl]-1,4-benzoxazin-7-yl]thio]-3-phenyl-propionic acid Formula: C26H27N3O4S MolecularWeight: 477.57528

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=O)N(C2=C(O1)C=C(C=C2)SC(CC(=O)O)C3=CC=CC=C3)CCCCNC4=CC=CC=N4

Isomeric SMILES

C1C(=O)N(C2=C(O1)C=C(C=C2)SC(CC(=O)O)C3=CC=CC=C3)CCCCNC4=CC=CC=N4

InChI

InChI=1S/C26H27N3O4S/c30-25-18-33-22-16-20(34-23(17-26(31)32)19-8-2-1-3-9-19)11-12-21(22)29(25)15-7-6-14-28-24-10-4-5-13-27-24/h1-5,8-13,16,23H,6-7,14-15,17-18H2,(H,27,28)(H,31,32)