methyl 2-[[2-(5-bromanyl-2,3-dihydro-1H-inden-1-yl)-3-ethanoylsulfanyl-propanoyl]amino]-3-quinolin-2-yl-propanoate

Systemtic Name: methyl 2-[[2-(5-bromanyl-2,3-dihydro-1H-inden-1-yl)-3-ethanoylsulfanyl-propanoyl]amino]-3-quinolin-2-yl-propanoate Openeye Name: methyl 2-[[3-acetylsulfanyl-2-(5-bromoindan-1-yl)propanoyl]amino]-3-(2-quinolyl)propanoate CAS Name: 2-[[3-(acetylthio)-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-1-oxopropyl]amino]-3-(2-quinolinyl)propanoic acid methyl ester IUPAC Name: methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-quinolin-2-ylpropanoate Traditional Name: 2-[[3-(acetylthio)-2-(5-bromoindan-1-yl)propanoyl]amino]-3-(2-quinolyl)propionic acid methyl ester Formula: C27H27BrN2O4S MolecularWeight: 555.48328

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC(C1CCC2=C1C=CC(=C2)Br)C(=O)NC(CC3=NC4=CC=CC=C4C=C3)C(=O)OC

Isomeric SMILES

CC(=O)SCC(C1CCC2=C1C=CC(=C2)Br)C(=O)NC(CC3=NC4=CC=CC=C4C=C3)C(=O)OC

InChI

InChI=1S/C27H27BrN2O4S/c1-16(31)35-15-23(22-11-8-18-13-19(28)9-12-21(18)22)26(32)30-25(27(33)34-2)14-20-10-7-17-5-3-4-6-24(17)29-20/h3-7,9-10,12-13,22-23,25H,8,11,14-15H2,1-2H3,(H,30,32)