2-[[3-(1,3-benzodioxol-5-yl)-2-ethanoylsulfanyl-propanoyl]amino]-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

Systemtic Name: 2-[[3-(1,3-benzodioxol-5-yl)-2-ethanoylsulfanyl-propanoyl]amino]-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Openeye Name: 2-[[2-acetylsulfanyl-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid CAS Name: 2-[[2-(acetylthio)-3-(1,3-benzodioxol-5-yl)-1-oxopropyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid IUPAC Name: 2-[[2-acetylsulfanyl-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Traditional Name: 2-[[2-(acetylthio)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-keto-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Formula: C20H23N3O7S MolecularWeight: 449.47752

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC(CC1=CC2=C(C=C1)OCO2)C(=O)NC3CN4CCCC(N4C3=O)C(=O)O

Isomeric SMILES

CC(=O)SC(CC1=CC2=C(C=C1)OCO2)C(=O)NC3CN4CCCC(N4C3=O)C(=O)O

InChI

InChI=1S/C20H23N3O7S/c1-11(24)31-17(8-12-4-5-15-16(7-12)30-10-29-15)18(25)21-13-9-22-6-2-3-14(20(27)28)23(22)19(13)26/h4-5,7,13-14,17H,2-3,6,8-10H2,1H3,(H,21,25)(H,27,28)