2-[3-(6-bromanylnaphthalen-2-yl)sulfanyl-4-pyridin-4-yl-piperazin-1-yl]carbonylbenzoic acid

Systemtic Name: 2-[3-(6-bromanylnaphthalen-2-yl)sulfanyl-4-pyridin-4-yl-piperazin-1-yl]carbonylbenzoic acid Openeye Name: 2-[3-[(6-bromo-2-naphthyl)sulfanyl]-4-(4-pyridyl)piperazine-1-carbonyl]benzoic acid CAS Name: 2-[[3-[(6-bromo-2-naphthalenyl)thio]-4-pyridin-4-yl-1-piperazinyl]-oxomethyl]benzoic acid IUPAC Name: 2-[3-(6-bromonaphthalen-2-yl)sulfanyl-4-pyridin-4-ylpiperazine-1-carbonyl]benzoic acid Traditional Name: 2-[3-[(6-bromo-2-naphthyl)thio]-4-(4-pyridyl)piperazine-1-carbonyl]benzoic acid Formula: C27H22BrN3O3S MolecularWeight: 548.45088

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(CN1C(=O)C2=CC=CC=C2C(=O)O)SC3=CC4=C(C=C3)C=C(C=C4)Br)C5=CC=NC=C5

Isomeric SMILES

C1CN(C(CN1C(=O)C2=CC=CC=C2C(=O)O)SC3=CC4=C(C=C3)C=C(C=C4)Br)C5=CC=NC=C5

InChI

InChI=1S/C27H22BrN3O3S/c28-20-7-5-19-16-22(8-6-18(19)15-20)35-25-17-30(13-14-31(25)21-9-11-29-12-10-21)26(32)23-3-1-2-4-24(23)27(33)34/h1-12,15-16,25H,13-14,17H2,(H,33,34)