4-[4-[2-[[(2R)-2-oxidanyl-2-pyridin-3-yl-ethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-benzoic acid

Systemtic Name: 4-[4-[2-[[(2R)-2-oxidanyl-2-pyridin-3-yl-ethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-benzoic acid Openeye Name: 4-[4-[2-[[(2R)-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]-2-isopropylsulfanyl-benzoic acid CAS Name: 4-[4-[2-[[(2R)-2-hydroxy-2-(3-pyridinyl)ethyl]amino]ethyl]phenyl]-2-(propan-2-ylthio)benzoic acid IUPAC Name: 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid Traditional Name: 4-[4-[2-[[(2R)-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]-2-(isopropylthio)benzoic acid Formula: C25H28N2O3S MolecularWeight: 436.56642

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)SC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=CN=CC=C3)O)C(=O)O

Isomeric SMILES

CC(C)SC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CN=CC=C3)O)C(=O)O

InChI

InChI=1S/C25H28N2O3S/c1-17(2)31-24-14-20(9-10-22(24)25(29)30)19-7-5-18(6-8-19)11-13-27-16-23(28)21-4-3-12-26-15-21/h3-10,12,14-15,17,23,27-28H,11,13,16H2,1-2H3,(H,29,30)/t23-/m0/s1