5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol

C25H24FNOS — CID 168829126

IUPAC5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol
SMILESCc1cc2cc(-c3cccc(-c4cc(CC(C)(C)C)ccn4)c3F)c(O)cc2s1
InChIInChI=1S/C25H24FNOS/c1-15-10-17-12-20(22(28)13-23(17)29-15)18-6-5-7-19(24(18)26)21-11-16(8-9-27-21)14-25(2,3)4/h5-13,28H,14H2,1-4H3
InChIKeyCXSGBHOZWVGBKD-UHFFFAOYSA-N
MW405.54 g/mol
LogP7.37
Rot. Bonds3

About 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol

5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol (PubChem CID 168829126) has the molecular formula C25H24FNOS and a molecular weight of 405.54 g/mol. Its IUPAC name is 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol.

Molecular Properties

Compound Name5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol
PubChem CID168829126
Molecular FormulaC25H24FNOS
Molecular Weight405.54 g/mol
Exact Mass405.16
IUPAC Name5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol
SMILESCc1cc2cc(-c3cccc(-c4cc(CC(C)(C)C)ccn4)c3F)c(O)cc2s1
InChIInChI=1S/C25H24FNOS/c1-15-10-17-12-20(22(28)13-23(17)29-15)18-6-5-7-19(24(18)26)21-11-16(8-9-27-21)14-25(2,3)4/h5-13,28H,14H2,1-4H3
InChIKeyCXSGBHOZWVGBKD-UHFFFAOYSA-N
XLogP7.37
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[Pyridin-2-yl(thiophen-2-yl)methyl]phenol
CID 162651065
2-((((5-(4-(2-(2,5-Dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopent-1-en-1-yl)-5-methylthiophen-2-yl)pyridin-2-yl)methylene)hydrazono)methyl)phenol
CID 164886090
4-Fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
CID 11546094
3-[[5-(6-Fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenol
CID 67639136
3-[3-[3-Methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,4-diol
CID 68877705
(2R)-2-(2-(1-benzothiophen-7-yl)-4-pyridinyl)-1,1,1-trifluoro-2-propanol
CID 70818885
(2S)-2-[2-(1-benzothiophen-7-yl)pyridin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 70819124
2-(2-(Benzo[b]thiophen-7-yl)pyridin-4-yl)-1,1,1-trifluoropropan-2-ol
CID 70819138
2-[2-[2-[Amino(phenyl)methyl]-1-benzothiophen-7-yl]pyridin-4-yl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 89905979
2-[2-[2-[Amino(phenyl)methyl]-1-benzothiophen-7-yl]pyridin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 89905980
1,1,1-Trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol
CID 123140297
2-[1-[Cyclohexyl-[[2-ethyl-5-(5-fluoro-3-pyridinyl)phenyl]methyl]amino]ethenyl]-4-fluoro-1-benzothiophen-3-ol
CID 143670109

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol?
The IUPAC name of 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol (CID 168829126) is 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol.
What is the SMILES notation for 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol?
The canonical SMILES for 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol is Cc1cc2cc(-c3cccc(-c4cc(CC(C)(C)C)ccn4)c3F)c(O)cc2s1.
What is the InChIKey of 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol?
The InChIKey is CXSGBHOZWVGBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNOS/c1-15-10-17-12-20(22(28)13-23(17)29-15)18-6-5-7-19(24(18)26)21-11-16(8-9-27-21)14-25(2,3)4/h5-13,28H,14H2,1-4H3.
What are the key properties of 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol?
5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol has a molecular weight of 405.54 g/mol, XLogP of 7.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-6-ol is sourced from PubChem (CID 168829126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).