2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol

C26H19FN2O3S — CID 86730686

IUPAC2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol
SMILESCc1nnc(/C=C/c2ccc(Oc3c(-c4ccc(F)cc4C)sc4cc(O)ccc34)cc2)o1
InChIInChI=1S/C26H19FN2O3S/c1-15-13-18(27)6-10-21(15)26-25(22-11-7-19(30)14-23(22)33-26)32-20-8-3-17(4-9-20)5-12-24-29-28-16(2)31-24/h3-14,30H,1-2H3/b12-5+
InChIKeyLFVQLVLCGBOIGI-LFYBBSHMSA-N
MW458.51 g/mol
LogP7.38
Rot. Bonds5

About 2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol

2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol (PubChem CID 86730686) has the molecular formula C26H19FN2O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol
PubChem CID86730686
Molecular FormulaC26H19FN2O3S
Molecular Weight458.51 g/mol
Exact Mass458.11
IUPAC Name2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol
SMILESCc1nnc(/C=C/c2ccc(Oc3c(-c4ccc(F)cc4C)sc4cc(O)ccc34)cc2)o1
InChIInChI=1S/C26H19FN2O3S/c1-15-13-18(27)6-10-21(15)26-25(22-11-7-19(30)14-23(22)33-26)32-20-8-3-17(4-9-20)5-12-24-29-28-16(2)31-24/h3-14,30H,1-2H3/b12-5+
InChIKeyLFVQLVLCGBOIGI-LFYBBSHMSA-N
XLogP7.38
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluoro-2-methylphenyl)-3-[4-[2-(1-methyltetrazol-5-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol
CID 123466634
3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol
CID 157110779
ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate
CID 134288119
5-[2-[4-[[2-(4-fluoro-2-methylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl]-1-propyltetrazole
CID 123508172
(E)-3-[4-[[2-[2-(1,1-difluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-4-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one;(E)-4-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 158643200
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
(E)-3-[4-[[2-(3-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322698
(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118574954
3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol
CID 90372231
(E)-3-[4-[[2-[2-(fluoromethoxy)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118585686
(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 77105904
(E)-4-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 90372224

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol (CID 86730686) is 2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol is Cc1nnc(/C=C/c2ccc(Oc3c(-c4ccc(F)cc4C)sc4cc(O)ccc34)cc2)o1.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol?
The InChIKey is LFVQLVLCGBOIGI-LFYBBSHMSA-N. The full InChI is InChI=1S/C26H19FN2O3S/c1-15-13-18(27)6-10-21(15)26-25(22-11-7-19(30)14-23(22)33-26)32-20-8-3-17(4-9-20)5-12-24-29-28-16(2)31-24/h3-14,30H,1-2H3/b12-5+.
What are the key properties of 2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol?
2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol has a molecular weight of 458.51 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol is sourced from PubChem (CID 86730686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).