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

Systemtic Name: ethyl 3-(4-bromophenyl)carbonyl-1-prop-2-ynylsulfanyl-thieno[3,4-b]indolizine-4-carboxylate Openeye Name: ethyl 3-(4-bromobenzoyl)-1-prop-2-ynylsulfanyl-thieno[3,4-b]indolizine-4-carboxylate CAS Name: 3-[(4-bromophenyl)-oxomethyl]-1-(prop-2-ynylthio)-4-thieno[3,4-b]indolizinecarboxylic acid ethyl ester IUPAC Name: ethyl 3-(4-bromobenzoyl)-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate Traditional Name: 3-(4-bromobenzoyl)-1-(propargylthio)thien[3,4-b]indolizine-4-carboxylic acid ethyl ester Formula: C23H16BrNO3S2 MolecularWeight: 498.41204

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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#C

Isomeric SMILES

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

InChI

InChI=1S/C23H16BrNO3S2/c1-3-13-29-23-19-18(21(30-23)20(26)14-8-10-15(24)11-9-14)17(22(27)28-4-2)16-7-5-6-12-25(16)19/h1,5-12H,4,13H2,2H3