STOCK5S-98599 371237-02-4 wiki

1.2 Synonyms: 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile; 2-{[3-(butane-1-sulfonyl)-2-hydroxypropyl]sulfanyl}-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile; 2-{[3-(butylsulfonyl)-2-hydroxypropyl]sulfanyl}-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile; 2-{[3-(butylsulfonyl)-2-hydroxypropyl]thio}-6-(4-methoxyphenyl)-4-phenylnicotinonitrile; AC1MNGZB; AKOS001635915; AKOS022002400; MCULE-1775964500; MOLPORT-002-659-074; MOLPORT-006-805-480; sr-01000489288; SR-01000489288-1; STK864217;

1.6 Inchi: InChI=1S/C26H28N2O4S2/c1-3-4-14-34(30,31)18-21(29)17-33-26-24(16-27)23(19-8-6-5-7-9-19)15-25(28-26)20-10-12-22(32-2)13-11-20/h5-13,15,21,29H,3-4,14,17-18H2,1-2H3

1.8 Canonical Smiles: CCCCS(=O)(=O)CC(CSC1=C(C(=CC(=N1)C2=CC=C(C=C2)OC)C3=CC=CC=C3)C#N)O

1.9 Isomers Smiles: CCCCS(=O)(=O)CC(CSC1=C(C(=CC(=N1)C2=CC=C(C=C2)OC)C3=CC=CC=C3)C#N)O

Molecular Weight：496.64g/mol
Molecular Formula：C₂₆H₂₈N₂O₄S₂
Compound Is Canonicalized：True
Exact Mass：4.7
XLogP3-AA：496.14904973
Monoisotopic Mass：496.14904973
Complexity：749
Rotatable Bond Count：11
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：7
Topological Polar Surface Area：134
Heavy Atom Count：：34
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceB7OABgAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQACAAADByl3gKyh5IIFgqwByRiRHDi2CBhKjAImDA2bJgMtuLksZuEMChkwBHo6A+Q0OMOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==