[4-[2-[(4-bromophenyl)methyl]-4,5-dimethyl-thiophen-3-yl]carbonyl-2-cyclopentyl-phenyl] 1-methylpyrazole-4-sulfonate

Systemtic Name: [4-[2-[(4-bromophenyl)methyl]-4,5-dimethyl-thiophen-3-yl]carbonyl-2-cyclopentyl-phenyl] 1-methylpyrazole-4-sulfonate Openeye Name: [4-[2-[(4-bromophenyl)methyl]-4,5-dimethyl-thiophene-3-carbonyl]-2-cyclopentyl-phenyl] 1-methylpyrazole-4-sulfonate CAS Name: 1-methyl-4-pyrazolesulfonic acid [4-[[2-[(4-bromophenyl)methyl]-4,5-dimethyl-3-thiophenyl]-oxomethyl]-2-cyclopentylphenyl] ester IUPAC Name: [4-[2-[(4-bromophenyl)methyl]-4,5-dimethylthiophene-3-carbonyl]-2-cyclopentylphenyl] 1-methylpyrazole-4-sulfonate Traditional Name: 1-methylpyrazole-4-sulfonic acid [4-[2-(4-bromobenzyl)-4,5-dimethyl-thiophene-3-carbonyl]-2-cyclopentyl-phenyl] ester Formula: C29H29BrN2O4S2 MolecularWeight: 613.58556

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)C2=CC(=C(C=C2)OS(=O)(=O)C3=CN(N=C3)C)C4CCCC4)CC5=CC=C(C=C5)Br)C

Isomeric SMILES

CC1=C(SC(=C1C(=O)C2=CC(=C(C=C2)OS(=O)(=O)C3=CN(N=C3)C)C4CCCC4)CC5=CC=C(C=C5)Br)C

InChI

InChI=1S/C29H29BrN2O4S2/c1-18-19(2)37-27(14-20-8-11-23(30)12-9-20)28(18)29(33)22-10-13-26(25(15-22)21-6-4-5-7-21)36-38(34,35)24-16-31-32(3)17-24/h8-13,15-17,21H,4-7,14H2,1-3H3