[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone

C27H25FN2O3S — CID 163538813

IUPAC[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1sc2cc(O)ccc2c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIInChI=1S/C27H25FN2O3S/c28-13-4-14-30-16-20(17-30)29-19-7-10-22(11-8-19)33-26-23-12-9-21(31)15-24(23)34-27(26)25(32)18-5-2-1-3-6-18/h1-3,5-12,15,20,29,31H,4,13-14,16-17H2
InChIKeyLCNDKNGLFZEMPZ-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.09
Rot. Bonds9

About [3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone

[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 163538813) has the molecular formula C27H25FN2O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is [3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
PubChem CID163538813
Molecular FormulaC27H25FN2O3S
Molecular Weight476.57 g/mol
Exact Mass476.16
IUPAC Name[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1sc2cc(O)ccc2c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIInChI=1S/C27H25FN2O3S/c28-13-4-14-30-16-20(17-30)29-19-7-10-22(11-8-19)33-26-23-12-9-21(31)15-24(23)34-27(26)25(32)18-5-2-1-3-6-18/h1-3,5-12,15,20,29,31H,4,13-14,16-17H2
InChIKeyLCNDKNGLFZEMPZ-UHFFFAOYSA-N
XLogP6.09
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 139408886
(4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone
CID 153334496
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone
CID 153334488
[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-phenylmethanone
CID 139409125
CID 153334484
CID 153334484
[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-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 163818638
[3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
CID 163806258
(E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide
CID 162516283
[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone
CID 153334486
[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-fluorophenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 158688234
[3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 166984246

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The IUPAC name of [3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone (CID 163538813) is [3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The canonical SMILES for [3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone is O=C(c1ccccc1)c1sc2cc(O)ccc2c1Oc1ccc(NC2CN(CCCF)C2)cc1.
What is the InChIKey of [3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The InChIKey is LCNDKNGLFZEMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3S/c28-13-4-14-30-16-20(17-30)29-19-7-10-22(11-8-19)33-26-23-12-9-21(31)15-24(23)34-27(26)25(32)18-5-2-1-3-6-18/h1-3,5-12,15,20,29,31H,4,13-14,16-17H2.
What are the key properties of [3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 476.57 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 163538813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).