5-bromanyl-2-[(5-pentylsulfanylpyrazin-2-yl)carbonylamino]benzoic acid

Systemtic Name: 5-bromanyl-2-[(5-pentylsulfanylpyrazin-2-yl)carbonylamino]benzoic acid Openeye Name: 5-bromo-2-[(5-pentylsulfanylpyrazine-2-carbonyl)amino]benzoic acid CAS Name: 5-bromo-2-[[oxo-[5-(pentylthio)-2-pyrazinyl]methyl]amino]benzoic acid IUPAC Name: 5-bromo-2-[(5-pentylsulfanylpyrazine-2-carbonyl)amino]benzoic acid Traditional Name: 2-[[5-(amylthio)pyrazinoyl]amino]-5-bromo-benzoic acid Formula: C17H18BrN3O3S MolecularWeight: 424.31212

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC=C(N=C1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)O

Isomeric SMILES

CCCCCSC1=NC=C(N=C1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)O

InChI

InChI=1S/C17H18BrN3O3S/c1-2-3-4-7-25-15-10-19-14(9-20-15)16(22)21-13-6-5-11(18)8-12(13)17(23)24/h5-6,8-10H,2-4,7H2,1H3,(H,21,22)(H,23,24)