3-[[2-[[(2-oxidanyl-2-pyridin-3-yl-ethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]sulfanyl]benzoic acid

Systemtic Name: 3-[[2-[[(2-oxidanyl-2-pyridin-3-yl-ethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]sulfanyl]benzoic acid Openeye Name: 3-[2-[[[2-hydroxy-2-(3-pyridyl)ethyl]amino]methyl]chroman-6-yl]sulfanylbenzoic acid CAS Name: 3-[[2-[[[2-hydroxy-2-(3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-1-benzopyran-6-yl]thio]benzoic acid IUPAC Name: 3-[[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]sulfanyl]benzoic acid Traditional Name: 3-[[2-[[[2-hydroxy-2-(3-pyridyl)ethyl]amino]methyl]chroman-6-yl]thio]benzoic acid Formula: C24H24N2O4S MolecularWeight: 436.52336

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C=CC(=C2)SC3=CC=CC(=C3)C(=O)O)OC1CNCC(C4=CN=CC=C4)O

Isomeric SMILES

C1CC2=C(C=CC(=C2)SC3=CC=CC(=C3)C(=O)O)OC1CNCC(C4=CN=CC=C4)O

InChI

InChI=1S/C24H24N2O4S/c27-22(18-4-2-10-25-13-18)15-26-14-19-7-6-16-11-21(8-9-23(16)30-19)31-20-5-1-3-17(12-20)24(28)29/h1-5,8-13,19,22,26-27H,6-7,14-15H2,(H,28,29)