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

Systemtic Name: 3-[[3-oxidanylidene-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-oxo-4-[3-(2-pyridylamino)propyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[3-oxo-4-[3-(2-pyridinylamino)propyl]-1,4-benzoxazin-7-yl]thio]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-keto-4-[3-(2-pyridylamino)propyl]-1,4-benzoxazin-7-yl]thio]-3-(3-pyridyl)propionic acid Formula: C24H24N4O4S MolecularWeight: 464.53676

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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=CN=CC=C3)CCCNC4=CC=CC=N4

Isomeric SMILES

C1C(=O)N(C2=C(O1)C=C(C=C2)SC(CC(=O)O)C3=CN=CC=C3)CCCNC4=CC=CC=N4

InChI

InChI=1S/C24H24N4O4S/c29-23-16-32-20-13-18(33-21(14-24(30)31)17-5-3-9-25-15-17)7-8-19(20)28(23)12-4-11-27-22-6-1-2-10-26-22/h1-3,5-10,13,15,21H,4,11-12,14,16H2,(H,26,27)(H,30,31)