1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine

C25H28FNO4S — CID 153334508

IUPAC1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine
SMILESFCCCN1CC(Oc2ccc(Oc3csc4cc(OC5CCCCO5)ccc34)cc2)C1
InChIInChI=1S/C25H28FNO4S/c26-11-3-12-27-15-21(16-27)29-18-5-7-19(8-6-18)30-23-17-32-24-14-20(9-10-22(23)24)31-25-4-1-2-13-28-25/h5-10,14,17,21,25H,1-4,11-13,15-16H2
InChIKeyBMWKJYRUHDPLDN-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.02
Rot. Bonds9

About 1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine

1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine (PubChem CID 153334508) has the molecular formula C25H28FNO4S and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine.

Molecular Properties

Compound Name1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine
PubChem CID153334508
Molecular FormulaC25H28FNO4S
Molecular Weight457.57 g/mol
Exact Mass457.17
IUPAC Name1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine
SMILESFCCCN1CC(Oc2ccc(Oc3csc4cc(OC5CCCCO5)ccc34)cc2)C1
InChIInChI=1S/C25H28FNO4S/c26-11-3-12-27-15-21(16-27)29-18-5-7-19(8-6-18)30-23-17-32-24-14-20(9-10-22(23)24)31-25-4-1-2-13-28-25/h5-10,14,17,21,25H,1-4,11-13,15-16H2
InChIKeyBMWKJYRUHDPLDN-UHFFFAOYSA-N
XLogP6.02
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine?
The IUPAC name of 1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine (CID 153334508) is 1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine.
What is the SMILES notation for 1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine?
The canonical SMILES for 1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine is FCCCN1CC(Oc2ccc(Oc3csc4cc(OC5CCCCO5)ccc34)cc2)C1.
What is the InChIKey of 1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine?
The InChIKey is BMWKJYRUHDPLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO4S/c26-11-3-12-27-15-21(16-27)29-18-5-7-19(8-6-18)30-23-17-32-24-14-20(9-10-22(23)24)31-25-4-1-2-13-28-25/h5-10,14,17,21,25H,1-4,11-13,15-16H2.
What are the key properties of 1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine?
1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine has a molecular weight of 457.57 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-3-[4-[[6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenoxy]azetidine is sourced from PubChem (CID 153334508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).