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

C25H24FNOS — CID 168829763

IUPAC6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol
SMILESCc1cc2cc(O)c(-c3cccc(-c4cc(CC(C)(C)C)ccn4)c3F)cc2s1
InChIInChI=1S/C25H24FNOS/c1-15-10-17-12-22(28)20(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
InChIKeyHKRUZRNSAOXRLF-UHFFFAOYSA-N
MW405.54 g/mol
LogP7.37
Rot. Bonds3

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

6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol (PubChem CID 168829763) has the molecular formula C25H24FNOS and a molecular weight of 405.54 g/mol. Its IUPAC name is 6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol.

Molecular Properties

Compound Name6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol
PubChem CID168829763
Molecular FormulaC25H24FNOS
Molecular Weight405.54 g/mol
Exact Mass405.16
IUPAC Name6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol
SMILESCc1cc2cc(O)c(-c3cccc(-c4cc(CC(C)(C)C)ccn4)c3F)cc2s1
InChIInChI=1S/C25H24FNOS/c1-15-10-17-12-22(28)20(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
InChIKeyHKRUZRNSAOXRLF-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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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol?
The IUPAC name of 6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol (CID 168829763) is 6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol.
What is the SMILES notation for 6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol?
The canonical SMILES for 6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol is Cc1cc2cc(O)c(-c3cccc(-c4cc(CC(C)(C)C)ccn4)c3F)cc2s1.
What is the InChIKey of 6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol?
The InChIKey is HKRUZRNSAOXRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNOS/c1-15-10-17-12-22(28)20(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 6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol?
6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-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 6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol is sourced from PubChem (CID 168829763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).