(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone

C28H26FNO3S — CID 137488578

IUPAC(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H26FNO3S/c1-17-14-19(29)15-18(2)25(17)26(32)28-27(23-11-8-21(31)16-24(23)34-28)33-22-9-6-20(7-10-22)30-12-4-3-5-13-30/h6-11,14-16,31H,3-5,12-13H2,1-2H3
InChIKeyLPRAVEAJNXMXOX-UHFFFAOYSA-N
MW475.59 g/mol
LogP7.38
Rot. Bonds5

About (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone

(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone (PubChem CID 137488578) has the molecular formula C28H26FNO3S and a molecular weight of 475.59 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone
PubChem CID137488578
Molecular FormulaC28H26FNO3S
Molecular Weight475.59 g/mol
Exact Mass475.16
IUPAC Name(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H26FNO3S/c1-17-14-19(29)15-18(2)25(17)26(32)28-27(23-11-8-21(31)16-24(23)34-28)33-22-9-6-20(7-10-22)30-12-4-3-5-13-30/h6-11,14-16,31H,3-5,12-13H2,1-2H3
InChIKeyLPRAVEAJNXMXOX-UHFFFAOYSA-N
XLogP7.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone (CID 137488578) is (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N2CCCCC2)cc1.
What is the InChIKey of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone?
The InChIKey is LPRAVEAJNXMXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3S/c1-17-14-19(29)15-18(2)25(17)26(32)28-27(23-11-8-21(31)16-24(23)34-28)33-22-9-6-20(7-10-22)30-12-4-3-5-13-30/h6-11,14-16,31H,3-5,12-13H2,1-2H3.
What are the key properties of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone?
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone has a molecular weight of 475.59 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-piperidin-1-ylphenoxy)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 137488578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).