tert-butyl 2-[7-(5-bromanylthiophen-2-yl)-1,1-bis(oxidanylidene)-4-thiophen-3-ylcarbonyl-1,4-thiazepan-7-yl]ethanoate

Systemtic Name: tert-butyl 2-[7-(5-bromanylthiophen-2-yl)-1,1-bis(oxidanylidene)-4-thiophen-3-ylcarbonyl-1,4-thiazepan-7-yl]ethanoate Openeye Name: tert-butyl 2-[7-(5-bromo-2-thienyl)-1,1-dioxo-4-(thiophene-3-carbonyl)-1,4-thiazepan-7-yl]acetate CAS Name: 2-[7-(5-bromo-2-thiophenyl)-1,1-dioxo-4-[oxo(3-thiophenyl)methyl]-1,4-thiazepan-7-yl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(thiophene-3-carbonyl)-1,4-thiazepan-7-yl]acetate Traditional Name: 2-[7-(5-bromo-2-thienyl)-1,1-diketo-4-(3-thenoyl)-1,4-thiazepan-7-yl]acetic acid tert-butyl ester Formula: C20H24BrNO5S3 MolecularWeight: 534.50726

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CC1(CCN(CCS1(=O)=O)C(=O)C2=CSC=C2)C3=CC=C(S3)Br

Isomeric SMILES

CC(C)(C)OC(=O)CC1(CCN(CCS1(=O)=O)C(=O)C2=CSC=C2)C3=CC=C(S3)Br

InChI

InChI=1S/C20H24BrNO5S3/c1-19(2,3)27-17(23)12-20(15-4-5-16(21)29-15)7-8-22(9-11-30(20,25)26)18(24)14-6-10-28-13-14/h4-6,10,13H,7-9,11-12H2,1-3H3