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

C29H26FNO4S — CID 139408845

IUPAC[3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(C3CC3)C2)cc1
InChIInChI=1S/C29H26FNO4S/c1-16-11-18(30)12-17(2)26(16)27(33)29-28(24-10-5-20(32)13-25(24)36-29)35-22-8-6-21(7-9-22)34-23-14-31(15-23)19-3-4-19/h5-13,19,23,32H,3-4,14-15H2,1-2H3
InChIKeyAYZIXJVUCUHXTM-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.61
Rot. Bonds7

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

[3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (PubChem CID 139408845) has the molecular formula C29H26FNO4S and a molecular weight of 503.60 g/mol. Its IUPAC name is [3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
PubChem CID139408845
Molecular FormulaC29H26FNO4S
Molecular Weight503.60 g/mol
Exact Mass503.16
IUPAC Name[3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(C3CC3)C2)cc1
InChIInChI=1S/C29H26FNO4S/c1-16-11-18(30)12-17(2)26(16)27(33)29-28(24-10-5-20(32)13-25(24)36-29)35-22-8-6-21(7-9-22)34-23-14-31(15-23)19-3-4-19/h5-13,19,23,32H,3-4,14-15H2,1-2H3
InChIKeyAYZIXJVUCUHXTM-UHFFFAOYSA-N
XLogP6.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
CID 153334498
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone
CID 170212816
[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 137488572
[2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate
CID 146382138
CID 153334484
CID 153334484
(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-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 161272392
diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate
CID 151321354
(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-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 139408837
[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[[(3S)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone
CID 163770644
[3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528986

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The IUPAC name of [3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (CID 139408845) is [3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.
What is the SMILES notation for [3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The canonical SMILES for [3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(C3CC3)C2)cc1.
What is the InChIKey of [3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The InChIKey is AYZIXJVUCUHXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO4S/c1-16-11-18(30)12-17(2)26(16)27(33)29-28(24-10-5-20(32)13-25(24)36-29)35-22-8-6-21(7-9-22)34-23-14-31(15-23)19-3-4-19/h5-13,19,23,32H,3-4,14-15H2,1-2H3.
What are the key properties of [3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
[3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone has a molecular weight of 503.60 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is sourced from PubChem (CID 139408845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).