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

C23H17FO4S — CID 153334498

IUPAC(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(O)cc1
InChIInChI=1S/C23H17FO4S/c1-12-9-14(24)10-13(2)20(12)21(27)23-22(28-17-6-3-15(25)4-7-17)18-8-5-16(26)11-19(18)29-23/h3-11,25-26H,1-2H3
InChIKeyBOHDMKGNRDZKNQ-UHFFFAOYSA-N
MW408.45 g/mol
LogP6.09
Rot. Bonds4

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

(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone (PubChem CID 153334498) has the molecular formula C23H17FO4S and a molecular weight of 408.45 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
PubChem CID153334498
Molecular FormulaC23H17FO4S
Molecular Weight408.45 g/mol
Exact Mass408.08
IUPAC Name(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(O)cc1
InChIInChI=1S/C23H17FO4S/c1-12-9-14(24)10-13(2)20(12)21(27)23-22(28-17-6-3-15(25)4-7-17)18-8-5-16(26)11-19(18)29-23/h3-11,25-26H,1-2H3
InChIKeyBOHDMKGNRDZKNQ-UHFFFAOYSA-N
XLogP6.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 137488572
[3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 139408845
(E)-3-[2-fluoro-4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129224172
[3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528986
CID 153334484
CID 153334484
[6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 162020954
(2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 170214327
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
(4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 160859887
[3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 161272392
[3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 139408837

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone (CID 153334498) is (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(O)cc1.
What is the InChIKey of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone?
The InChIKey is BOHDMKGNRDZKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO4S/c1-12-9-14(24)10-13(2)20(12)21(27)23-22(28-17-6-3-15(25)4-7-17)18-8-5-16(26)11-19(18)29-23/h3-11,25-26H,1-2H3.
What are the key properties of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone?
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone has a molecular weight of 408.45 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 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-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 153334498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).