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

C31H32FNO4S — CID 137488572

IUPAC[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C31H32FNO4S/c1-20-17-22(32)18-21(2)28(20)29(35)31-30(26-12-7-23(34)19-27(26)38-31)37-25-10-8-24(9-11-25)36-16-15-33-13-5-3-4-6-14-33/h7-12,17-19,34H,3-6,13-16H2,1-2H3
InChIKeyUYANDZCLTSLUGR-UHFFFAOYSA-N
MW533.67 g/mol
LogP7.64
Rot. Bonds8

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

[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (PubChem CID 137488572) has the molecular formula C31H32FNO4S and a molecular weight of 533.67 g/mol. Its IUPAC name is [3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
PubChem CID137488572
Molecular FormulaC31H32FNO4S
Molecular Weight533.67 g/mol
Exact Mass533.20
IUPAC Name[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C31H32FNO4S/c1-20-17-22(32)18-21(2)28(20)29(35)31-30(26-12-7-23(34)19-27(26)38-31)37-25-10-8-24(9-11-25)36-16-15-33-13-5-3-4-6-14-33/h7-12,17-19,34H,3-6,13-16H2,1-2H3
InChIKeyUYANDZCLTSLUGR-UHFFFAOYSA-N
XLogP7.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528989
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
CID 153334498
(2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 170214327
[3-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(3-fluorophenyl)methanone;[3-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone;[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
CID 163902959
[3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 147355957
[3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 139408845
(2-ethyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10573580
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
CID 139392056
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone
CID 139391852
[3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 161272392
[3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
CID 163813961

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The IUPAC name of [3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (CID 137488572) is [3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.
What is the SMILES notation for [3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The canonical SMILES for [3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCCC2)cc1.
What is the InChIKey of [3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The InChIKey is UYANDZCLTSLUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO4S/c1-20-17-22(32)18-21(2)28(20)29(35)31-30(26-12-7-23(34)19-27(26)38-31)37-25-10-8-24(9-11-25)36-16-15-33-13-5-3-4-6-14-33/h7-12,17-19,34H,3-6,13-16H2,1-2H3.
What are the key properties of [3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone has a molecular weight of 533.67 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is sourced from PubChem (CID 137488572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).