3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid

C22H18F3NO4S — CID 142951663

IUPAC3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid
SMILESCCc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12.O=CO
InChIInChI=1S/C21H16F3NO2S.CH2O2/c1-2-13-12-28-20-10-17(7-8-18(13)20)26-11-16-9-19(27-25-16)14-3-5-15(6-4-14)21(22,23)24;2-1-3/h3-10,12H,2,11H2,1H3;1H,(H,2,3)
InChIKeyRBADFUXBLYWXEC-UHFFFAOYSA-N
MW449.45 g/mol
LogP6.42
Rot. Bonds5

About 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid

3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid (PubChem CID 142951663) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid.

Molecular Properties

Compound Name3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid
PubChem CID142951663
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid
SMILESCCc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12.O=CO
InChIInChI=1S/C21H16F3NO2S.CH2O2/c1-2-13-12-28-20-10-17(7-8-18(13)20)26-11-16-9-19(27-25-16)14-3-5-15(6-4-14)21(22,23)24;2-1-3/h3-10,12H,2,11H2,1H3;1H,(H,2,3)
InChIKeyRBADFUXBLYWXEC-UHFFFAOYSA-N
XLogP6.42
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(6-((5-(4-Chlorophenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 11188766
2-(6-((5-(4-(Trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 11327951
2-(4-Chloro-6-((5-(4-chlorophenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 22504797
2-(4-Methyl-6-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 22504815
2-(4-Chloro-6-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 22504835
2-(6-((5-(4-Chlorophenyl)isoxazol-3-yl)methoxy)-5-methylbenzo[b]thiophen-3-yl)acetic acid
CID 22504843
2-(6-((5-(4-Chlorophenyl)isoxazol-3-yl)methoxy)-4-methylbenzo[b]thiophen-3-yl)acetic acid
CID 22504917
(E)-3-(4-((2-(3,5-dimethylisoxazol-4-yl)-6-hydroxybenzo-[b]thiophen-3-yl)oxy)-phenyl)acrylic acid
CID 78321759
(5-(Thiophen-2-yl)isoxazol-3-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 8849121
(S)-2-ethoxy-3-(4-((3-methyl-5-(4-(3-methylisoxazol-5-yl)phenyl)thiophen-2-yl)methoxy)phenyl)propionic acid
CID 25008973
2-Ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68555115
2-[6-[[4-Methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid
CID 11992187

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid?
The IUPAC name of 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid (CID 142951663) is 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid.
What is the SMILES notation for 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid?
The canonical SMILES for 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid is CCc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12.O=CO.
What is the InChIKey of 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid?
The InChIKey is RBADFUXBLYWXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2S.CH2O2/c1-2-13-12-28-20-10-17(7-8-18(13)20)26-11-16-9-19(27-25-16)14-3-5-15(6-4-14)21(22,23)24;2-1-3/h3-10,12H,2,11H2,1H3;1H,(H,2,3).
What are the key properties of 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid?
3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid has a molecular weight of 449.45 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid is sourced from PubChem (CID 142951663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).