ethyl 4-[3-[4-(pyrrol-1-ylmethyl)phenyl]sulfanylphenyl]oxane-4-carboxylate

Systemtic Name: ethyl 4-[3-[4-(pyrrol-1-ylmethyl)phenyl]sulfanylphenyl]oxane-4-carboxylate Openeye Name: ethyl 4-[3-[4-(pyrrol-1-ylmethyl)phenyl]sulfanylphenyl]tetrahydropyran-4-carboxylate CAS Name: 4-[3-[[4-(1-pyrrolylmethyl)phenyl]thio]phenyl]-4-oxanecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[3-[4-(pyrrol-1-ylmethyl)phenyl]sulfanylphenyl]oxane-4-carboxylate Traditional Name: 4-[3-[[4-(pyrrol-1-ylmethyl)phenyl]thio]phenyl]tetrahydropyran-4-carboxylic acid ethyl ester Formula: C25H27NO3S MolecularWeight: 421.55178

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCOCC1)C2=CC(=CC=C2)SC3=CC=C(C=C3)CN4C=CC=C4

Isomeric SMILES

CCOC(=O)C1(CCOCC1)C2=CC(=CC=C2)SC3=CC=C(C=C3)CN4C=CC=C4

InChI

InChI=1S/C25H27NO3S/c1-2-29-24(27)25(12-16-28-17-13-25)21-6-5-7-23(18-21)30-22-10-8-20(9-11-22)19-26-14-3-4-15-26/h3-11,14-15,18H,2,12-13,16-17,19H2,1H3