butan-2-yl 2-[3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: butan-2-yl 2-[3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: sec-butyl 2-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[3-(4-bromo-3,5-dimethyl-1-pyrazolyl)-1-oxopropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid butan-2-yl ester IUPAC Name: butan-2-yl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid sec-butyl ester Formula: C21H28BrN3O3S MolecularWeight: 482.43432

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCN3C(=C(C(=N3)C)Br)C

Isomeric SMILES

CCC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCN3C(=C(C(=N3)C)Br)C

InChI

InChI=1S/C21H28BrN3O3S/c1-5-12(2)28-21(27)18-15-8-6-7-9-16(15)29-20(18)23-17(26)10-11-25-14(4)19(22)13(3)24-25/h12H,5-11H2,1-4H3,(H,23,26)