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

Systemtic Name: 3-[[3-oxidanylidene-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-pyridin-2-yl-propanoic acid Openeye Name: 3-[[3-oxo-4-[4-(2-pyridylamino)butyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-(2-pyridyl)propanoic acid CAS Name: 3-[[3-oxo-4-[4-(2-pyridinylamino)butyl]-1,4-benzoxazin-7-yl]thio]-3-(2-pyridinyl)propanoic acid IUPAC Name: 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-pyridin-2-ylpropanoic acid Traditional Name: 3-[[3-keto-4-[4-(2-pyridylamino)butyl]-1,4-benzoxazin-7-yl]thio]-3-(2-pyridyl)propionic acid Formula: C25H26N4O4S MolecularWeight: 478.56334

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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=N3)CCCCNC4=CC=CC=N4

Isomeric SMILES

C1C(=O)N(C2=C(O1)C=C(C=C2)SC(CC(=O)O)C3=CC=CC=N3)CCCCNC4=CC=CC=N4

InChI

InChI=1S/C25H26N4O4S/c30-24-17-33-21-15-18(34-22(16-25(31)32)19-7-1-3-11-26-19)9-10-20(21)29(24)14-6-5-13-28-23-8-2-4-12-27-23/h1-4,7-12,15,22H,5-6,13-14,16-17H2,(H,27,28)(H,31,32)