ethyl 3-(4-bromophenyl)carbonyl-1-but-2-ynylsulfanyl-thieno[3,4-b]indolizine-4-carboxylate

Systemtic Name: ethyl 3-(4-bromophenyl)carbonyl-1-but-2-ynylsulfanyl-thieno[3,4-b]indolizine-4-carboxylate Openeye Name: ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-thieno[3,4-b]indolizine-4-carboxylate CAS Name: 3-[(4-bromophenyl)-oxomethyl]-1-(but-2-ynylthio)-4-thieno[3,4-b]indolizinecarboxylic acid ethyl ester IUPAC Name: ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate Traditional Name: 3-(4-bromobenzoyl)-1-(but-2-ynylthio)thien[3,4-b]indolizine-4-carboxylic acid ethyl ester Formula: C24H18BrNO3S2 MolecularWeight: 512.43862

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C2C=CC=CN2C3=C(SC(=C13)C(=O)C4=CC=C(C=C4)Br)SCC#CC

Isomeric SMILES

CCOC(=O)C1=C2C=CC=CN2C3=C(SC(=C13)C(=O)C4=CC=C(C=C4)Br)SCC#CC

InChI

InChI=1S/C24H18BrNO3S2/c1-3-5-14-30-24-20-19(22(31-24)21(27)15-9-11-16(25)12-10-15)18(23(28)29-4-2)17-8-6-7-13-26(17)20/h6-13H,4,14H2,1-2H3