2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid

C22H16F3NO4S — CID 22504815

IUPAC2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc2scc(CC(=O)O)c12
InChIInChI=1S/C22H16F3NO4S/c1-12-6-17(9-19-21(12)14(11-31-19)7-20(27)28)29-10-16-8-18(30-26-16)13-2-4-15(5-3-13)22(23,24)25/h2-6,8-9,11H,7,10H2,1H3,(H,27,28)
InChIKeyONHPYXIGAYSAKE-UHFFFAOYSA-N
MW447.43 g/mol
LogP6.09
Rot. Bonds6

About 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid

2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 22504815) has the molecular formula C22H16F3NO4S and a molecular weight of 447.43 g/mol. Its IUPAC name is 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID22504815
Molecular FormulaC22H16F3NO4S
Molecular Weight447.43 g/mol
Exact Mass447.08
IUPAC Name2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc2scc(CC(=O)O)c12
InChIInChI=1S/C22H16F3NO4S/c1-12-6-17(9-19-21(12)14(11-31-19)7-20(27)28)29-10-16-8-18(30-26-16)13-2-4-15(5-3-13)22(23,24)25/h2-6,8-9,11H,7,10H2,1H3,(H,27,28)
InChIKeyONHPYXIGAYSAKE-UHFFFAOYSA-N
XLogP6.09
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
Ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
CID 20770771
{4-Chloro-6-[5-(4-trifluoromethyl-phenyl)-isoxazol-3-ylmethoxy]-benzo[b]thiophen-3-yl}-acetic acid methyl ester
CID 20770823
Methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
CID 20770858
6-{4-[5-Cyclopropyl-3-(2-trifluoromethoxy-phenyl)-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophene-3-carboxylic acid
CID 24752023

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (CID 22504815) is 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc2scc(CC(=O)O)c12.
What is the InChIKey of 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is ONHPYXIGAYSAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO4S/c1-12-6-17(9-19-21(12)14(11-31-19)7-20(27)28)29-10-16-8-18(30-26-16)13-2-4-15(5-3-13)22(23,24)25/h2-6,8-9,11H,7,10H2,1H3,(H,27,28).
What are the key properties of 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 447.43 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 22504815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).