6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol

C23H20FNOS — CID 168829339

IUPAC6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol
SMILESCC(C)(C)c1ccnc(-c2cccc(-c3ccc4ccsc4c3O)c2F)c1
InChIInChI=1S/C23H20FNOS/c1-23(2,3)15-9-11-25-19(13-15)18-6-4-5-16(20(18)24)17-8-7-14-10-12-27-22(14)21(17)26/h4-13,26H,1-3H3
InChIKeyIKPLRIKNBIFSRC-UHFFFAOYSA-N
MW377.48 g/mol
LogP6.77
Rot. Bonds2

About 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol

6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol (PubChem CID 168829339) has the molecular formula C23H20FNOS and a molecular weight of 377.48 g/mol. Its IUPAC name is 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol.

Molecular Properties

Compound Name6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol
PubChem CID168829339
Molecular FormulaC23H20FNOS
Molecular Weight377.48 g/mol
Exact Mass377.12
IUPAC Name6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol
SMILESCC(C)(C)c1ccnc(-c2cccc(-c3ccc4ccsc4c3O)c2F)c1
InChIInChI=1S/C23H20FNOS/c1-23(2,3)15-9-11-25-19(13-15)18-6-4-5-16(20(18)24)17-8-7-14-10-12-27-22(14)21(17)26/h4-13,26H,1-3H3
InChIKeyIKPLRIKNBIFSRC-UHFFFAOYSA-N
XLogP6.77
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol?
The IUPAC name of 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol (CID 168829339) is 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol.
What is the SMILES notation for 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol?
The canonical SMILES for 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol is CC(C)(C)c1ccnc(-c2cccc(-c3ccc4ccsc4c3O)c2F)c1.
What is the InChIKey of 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol?
The InChIKey is IKPLRIKNBIFSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNOS/c1-23(2,3)15-9-11-25-19(13-15)18-6-4-5-16(20(18)24)17-8-7-14-10-12-27-22(14)21(17)26/h4-13,26H,1-3H3.
What are the key properties of 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol?
6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol has a molecular weight of 377.48 g/mol, XLogP of 6.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-1-benzothiophen-7-ol is sourced from PubChem (CID 168829339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).