butan-2-yl 2-[2-(4-bromanylpyrazol-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: butan-2-yl 2-[2-(4-bromanylpyrazol-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: sec-butyl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[2-(4-bromo-1-pyrazolyl)-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid butan-2-yl ester IUPAC Name: butan-2-yl 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid sec-butyl ester Formula: C18H22BrN3O3S MolecularWeight: 440.35458

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN3C=C(C=N3)Br

Isomeric SMILES

CCC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN3C=C(C=N3)Br

InChI

InChI=1S/C18H22BrN3O3S/c1-3-11(2)25-18(24)16-13-6-4-5-7-14(13)26-17(16)21-15(23)10-22-9-12(19)8-20-22/h8-9,11H,3-7,10H2,1-2H3,(H,21,23)