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

Systemtic Name: 3-[[3-oxidanylidene-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-oxo-4-[4-(2-pyridylamino)butyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[3-oxo-4-[4-(2-pyridinylamino)butyl]-1,4-benzoxazin-7-yl]thio]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]sulfanyl]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-keto-4-[4-(2-pyridylamino)butyl]-1,4-benzoxazin-7-yl]thio]-3-(3-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=CN=CC=C3)CCCCNC4=CC=CC=N4

Isomeric SMILES

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

InChI

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