(6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate

C25H22FNO3S — CID 70595669

IUPAC(6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(Oc2ccccc2)n1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C25H22FNO3S/c1-16(2)24(22-14-17-13-18(26)11-12-21(17)31-22)25(28)29-15-19-7-6-10-23(27-19)30-20-8-4-3-5-9-20/h3-14,16,24H,15H2,1-2H3
InChIKeyGBWUAXFIBMWGKJ-UHFFFAOYSA-N
MW435.52 g/mol
LogP6.71
Rot. Bonds7

About (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate

(6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate (PubChem CID 70595669) has the molecular formula C25H22FNO3S and a molecular weight of 435.52 g/mol. Its IUPAC name is (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate
PubChem CID70595669
Molecular FormulaC25H22FNO3S
Molecular Weight435.52 g/mol
Exact Mass435.13
IUPAC Name(6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(Oc2ccccc2)n1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C25H22FNO3S/c1-16(2)24(22-14-17-13-18(26)11-12-21(17)31-22)25(28)29-15-19-7-6-10-23(27-19)30-20-8-4-3-5-9-20/h3-14,16,24H,15H2,1-2H3
InChIKeyGBWUAXFIBMWGKJ-UHFFFAOYSA-N
XLogP6.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate?
The IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate (CID 70595669) is (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate.
What is the SMILES notation for (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate?
The canonical SMILES for (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate is CC(C)C(C(=O)OCc1cccc(Oc2ccccc2)n1)c1cc2cc(F)ccc2s1.
What is the InChIKey of (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate?
The InChIKey is GBWUAXFIBMWGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3S/c1-16(2)24(22-14-17-13-18(26)11-12-21(17)31-22)25(28)29-15-19-7-6-10-23(27-19)30-20-8-4-3-5-9-20/h3-14,16,24H,15H2,1-2H3.
What are the key properties of (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate?
(6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate has a molecular weight of 435.52 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate is sourced from PubChem (CID 70595669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).