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

C25H22FNO3S — CID 23340398

IUPAC(6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(Oc2ccccc2)n1)c1scc2cc(F)ccc12
InChIInChI=1S/C25H22FNO3S/c1-16(2)23(24-21-12-11-18(26)13-17(21)15-31-24)25(28)29-14-19-7-6-10-22(27-19)30-20-8-4-3-5-9-20/h3-13,15-16,23H,14H2,1-2H3
InChIKeyLSQRKUOVVJELSN-UHFFFAOYSA-N
MW435.52 g/mol
LogP6.71
Rot. Bonds7

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

(6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate (PubChem CID 23340398) 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-2-benzothiophen-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate
PubChem CID23340398
Molecular FormulaC25H22FNO3S
Molecular Weight435.52 g/mol
Exact Mass435.13
IUPAC Name(6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(Oc2ccccc2)n1)c1scc2cc(F)ccc12
InChIInChI=1S/C25H22FNO3S/c1-16(2)23(24-21-12-11-18(26)13-17(21)15-31-24)25(28)29-14-19-7-6-10-22(27-19)30-20-8-4-3-5-9-20/h3-13,15-16,23H,14H2,1-2H3
InChIKeyLSQRKUOVVJELSN-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

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

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Related Compounds

(3S)-3-(4-((3-(6-Methoxy-2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)methoxy)phenyl)hex-4-ynoic acid
CID 121268329
(3S)-3-(4-((3-(6-Methoxy-3-methylpyridin-2-yl)benzo[b]thiophen-5-yl)methoxy)phenyl)hex-4-ynoic acid
CID 121268443
(3S)-3-(4-((3-(6-(2-Methoxyethoxy)-2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)methoxy)phenyl)hex-4-ynoic acid
CID 121268475
(6-((2,6-Dimethylpyridin-3-yl)methoxy)-4-(trifluoromethyl)-1-benzothiophen-3-yl)acetic acid
CID 89767800
2-[6-[[2-Methyl-6-(trifluoromethyl)pyridin-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
CID 89767850
(4-Fluoro-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89767876
(6-((2,6-Dimethylpyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89767911
(4,7-Dimethyl-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89767951
(4-Methyl-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89767990
(7-Fluoro-4-methyl-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89768174
Methyl(4-methyl-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 89775295
Methyl(7-fluoro-4-methyl-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 89775297

Frequently Asked Questions

What is the IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate?
The IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate (CID 23340398) is (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate.
What is the SMILES notation for (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate?
The canonical SMILES for (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate is CC(C)C(C(=O)OCc1cccc(Oc2ccccc2)n1)c1scc2cc(F)ccc12.
What is the InChIKey of (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate?
The InChIKey is LSQRKUOVVJELSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3S/c1-16(2)23(24-21-12-11-18(26)13-17(21)15-31-24)25(28)29-14-19-7-6-10-22(27-19)30-20-8-4-3-5-9-20/h3-13,15-16,23H,14H2,1-2H3.
What are the key properties of (6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate?
(6-phenoxy-2-pyridinyl)methyl 2-(5-fluoro-2-benzothiophen-1-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-2-benzothiophen-1-yl)-3-methylbutanoate is sourced from PubChem (CID 23340398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).