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

C24H22FNOS — CID 168829756

IUPAC5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol
SMILESCC(C)(C)Cc1ccnc(-c2cccc(-c3cc4ccsc4cc3O)c2F)c1
InChIInChI=1S/C24H22FNOS/c1-24(2,3)14-15-7-9-26-20(11-15)18-6-4-5-17(23(18)25)19-12-16-8-10-28-22(16)13-21(19)27/h4-13,27H,14H2,1-3H3
InChIKeyNOHCACPXJRDLFU-UHFFFAOYSA-N
MW391.51 g/mol
LogP7.06
Rot. Bonds3

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

5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol (PubChem CID 168829756) has the molecular formula C24H22FNOS and a molecular weight of 391.51 g/mol. Its IUPAC name is 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol
PubChem CID168829756
Molecular FormulaC24H22FNOS
Molecular Weight391.51 g/mol
Exact Mass391.14
IUPAC Name5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol
SMILESCC(C)(C)Cc1ccnc(-c2cccc(-c3cc4ccsc4cc3O)c2F)c1
InChIInChI=1S/C24H22FNOS/c1-24(2,3)14-15-7-9-26-20(11-15)18-6-4-5-17(23(18)25)19-12-16-8-10-28-22(16)13-21(19)27/h4-13,27H,14H2,1-3H3
InChIKeyNOHCACPXJRDLFU-UHFFFAOYSA-N
XLogP7.06
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol?
The IUPAC name of 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol (CID 168829756) is 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol?
The canonical SMILES for 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol is CC(C)(C)Cc1ccnc(-c2cccc(-c3cc4ccsc4cc3O)c2F)c1.
What is the InChIKey of 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol?
The InChIKey is NOHCACPXJRDLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNOS/c1-24(2,3)14-15-7-9-26-20(11-15)18-6-4-5-17(23(18)25)19-12-16-8-10-28-22(16)13-21(19)27/h4-13,27H,14H2,1-3H3.
What are the key properties of 5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol?
5-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-1-benzothiophen-6-ol has a molecular weight of 391.51 g/mol, XLogP of 7.06, 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]-1-benzothiophen-6-ol is sourced from PubChem (CID 168829756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).