2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid

C21H17F3O3S2 — CID 10160325

IUPAC2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C21H17F3O3S2/c1-13-10-16(6-8-18(13)27-11-20(25)26)28-12-17-7-9-19(29-17)14-2-4-15(5-3-14)21(22,23)24/h2-10H,11-12H2,1H3,(H,25,26)
InChIKeyXEUGLMGFMXQQRN-UHFFFAOYSA-N
MW438.49 g/mol
LogP6.50
Rot. Bonds7

About 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10160325) has the molecular formula C21H17F3O3S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10160325
Molecular FormulaC21H17F3O3S2
Molecular Weight438.49 g/mol
Exact Mass438.06
IUPAC Name2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C21H17F3O3S2/c1-13-10-16(6-8-18(13)27-11-20(25)26)28-12-17-7-9-19(29-17)14-2-4-15(5-3-14)21(22,23)24/h2-10H,11-12H2,1H3,(H,25,26)
InChIKeyXEUGLMGFMXQQRN-UHFFFAOYSA-N
XLogP6.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid (CID 10160325) is 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2ccc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is XEUGLMGFMXQQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O3S2/c1-13-10-16(6-8-18(13)27-11-20(25)26)28-12-17-7-9-19(29-17)14-2-4-15(5-3-14)21(22,23)24/h2-10H,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 438.49 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10160325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).