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

C24H22FNOS — CID 168829727

IUPAC6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol
SMILESCc1cc2ccc(-c3cccc(-c4cc(C(C)(C)C)ccn4)c3F)c(O)c2s1
InChIInChI=1S/C24H22FNOS/c1-14-12-15-8-9-18(22(27)23(15)28-14)17-6-5-7-19(21(17)25)20-13-16(10-11-26-20)24(2,3)4/h5-13,27H,1-4H3
InChIKeyGRXKCHUWNOJJPM-UHFFFAOYSA-N
MW391.51 g/mol
LogP7.08
Rot. Bonds2

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

6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol (PubChem CID 168829727) has the molecular formula C24H22FNOS and a molecular weight of 391.51 g/mol. Its IUPAC name is 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol.

Molecular Properties

Compound Name6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol
PubChem CID168829727
Molecular FormulaC24H22FNOS
Molecular Weight391.51 g/mol
Exact Mass391.14
IUPAC Name6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol
SMILESCc1cc2ccc(-c3cccc(-c4cc(C(C)(C)C)ccn4)c3F)c(O)c2s1
InChIInChI=1S/C24H22FNOS/c1-14-12-15-8-9-18(22(27)23(15)28-14)17-6-5-7-19(21(17)25)20-13-16(10-11-26-20)24(2,3)4/h5-13,27H,1-4H3
InChIKeyGRXKCHUWNOJJPM-UHFFFAOYSA-N
XLogP7.08
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 57.08
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]-2-methyl-1-benzothiophen-7-ol?
The IUPAC name of 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol (CID 168829727) is 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol.
What is the SMILES notation for 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol?
The canonical SMILES for 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol is Cc1cc2ccc(-c3cccc(-c4cc(C(C)(C)C)ccn4)c3F)c(O)c2s1.
What is the InChIKey of 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol?
The InChIKey is GRXKCHUWNOJJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNOS/c1-14-12-15-8-9-18(22(27)23(15)28-14)17-6-5-7-19(21(17)25)20-13-16(10-11-26-20)24(2,3)4/h5-13,27H,1-4H3.
What are the key properties of 6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol?
6-[3-(4-tert-butyl-2-pyridinyl)-2-fluorophenyl]-2-methyl-1-benzothiophen-7-ol has a molecular weight of 391.51 g/mol, XLogP of 7.08, 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]-2-methyl-1-benzothiophen-7-ol is sourced from PubChem (CID 168829727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).