5-[3-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)prop-2-ynyl]pyridine-3-carboxylate

Systemtic Name: 5-[3-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)prop-2-ynyl]pyridine-3-carboxylate Openeye Name: 5-[3-(4,4-diethylthiochroman-6-yl)prop-2-ynyl]pyridine-3-carboxylate CAS Name: 5-[3-(4,4-diethyl-2,3-dihydro-1-benzothiopyran-6-yl)prop-2-ynyl]-3-pyridinecarboxylate IUPAC Name: 5-[3-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)prop-2-ynyl]pyridine-3-carboxylate Traditional Name: 5-[3-(4,4-diethylthiochroman-6-yl)prop-2-ynyl]nicotinate Formula: C22H22NO2S- MolecularWeight: 364.48058

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCSC2=C1C=C(C=C2)C#CCC3=CN=CC(=C3)C(=O)[O-])CC

Isomeric SMILES

CCC1(CCSC2=C1C=C(C=C2)C#CCC3=CN=CC(=C3)C(=O)[O-])CC

InChI

InChI=1S/C22H23NO2S/c1-3-22(4-2)10-11-26-20-9-8-16(13-19(20)22)6-5-7-17-12-18(21(24)25)15-23-14-17/h8-9,12-15H,3-4,7,10-11H2,1-2H3,(H,24,25)/p-1