4-[3-[4-(pyrrol-1-ylmethyl)phenyl]sulfanylphenyl]oxane-4-carboxylic acid

Systemtic Name: 4-[3-[4-(pyrrol-1-ylmethyl)phenyl]sulfanylphenyl]oxane-4-carboxylic acid Openeye Name: 4-[3-[4-(pyrrol-1-ylmethyl)phenyl]sulfanylphenyl]tetrahydropyran-4-carboxylic acid CAS Name: 4-[3-[[4-(1-pyrrolylmethyl)phenyl]thio]phenyl]-4-oxanecarboxylic acid IUPAC Name: 4-[3-[4-(pyrrol-1-ylmethyl)phenyl]sulfanylphenyl]oxane-4-carboxylic acid Traditional Name: 4-[3-[[4-(pyrrol-1-ylmethyl)phenyl]thio]phenyl]tetrahydropyran-4-carboxylic acid Formula: C23H23NO3S MolecularWeight: 393.49862

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCC1(C2=CC(=CC=C2)SC3=CC=C(C=C3)CN4C=CC=C4)C(=O)O

Isomeric SMILES

C1COCCC1(C2=CC(=CC=C2)SC3=CC=C(C=C3)CN4C=CC=C4)C(=O)O

InChI

InChI=1S/C23H23NO3S/c25-22(26)23(10-14-27-15-11-23)19-4-3-5-21(16-19)28-20-8-6-18(7-9-20)17-24-12-1-2-13-24/h1-9,12-13,16H,10-11,14-15,17H2,(H,25,26)