3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-(2-chloranylprop-2-enyl)-7-methylsulfanyl-quinolin-2-one

Systemtic Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-(2-chloranylprop-2-enyl)-7-methylsulfanyl-quinolin-2-one Openeye Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-(2-chloroallyl)-7-methylsulfanyl-quinolin-2-one CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-1-(2-chloroprop-2-enyl)-7-(methylthio)-2-quinolinone IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-(2-chloroprop-2-enyl)-7-methylsulfanylquinolin-2-one Traditional Name: 1-(2-chloroallyl)-7-(methylthio)-3-[(4-piperonylpiperazino)methyl]carbostyril Formula: C26H28ClN3O3S MolecularWeight: 498.03682

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=C(C=C1)C=C(C(=O)N2CC(=C)Cl)CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CSC1=CC2=C(C=C1)C=C(C(=O)N2CC(=C)Cl)CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C26H28ClN3O3S/c1-18(27)14-30-23-13-22(34-2)5-4-20(23)12-21(26(30)31)16-29-9-7-28(8-10-29)15-19-3-6-24-25(11-19)33-17-32-24/h3-6,11-13H,1,7-10,14-17H2,2H3