3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid

C25H25F3O3S2 — CID 10255194

IUPAC3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(SC(C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2CCO)ccc1CCC(=O)O
InChIInChI=1S/C25H25F3O3S2/c1-15-13-21(9-5-17(15)6-10-23(30)31)32-16(2)24-19(11-12-29)14-22(33-24)18-3-7-20(8-4-18)25(26,27)28/h3-5,7-9,13-14,16,29H,6,10-12H2,1-2H3,(H,30,31)
InChIKeyBPSXNRDBPVBEOU-UHFFFAOYSA-N
MW494.60 g/mol
LogP7.15
Rot. Bonds9

About 3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid

3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid (PubChem CID 10255194) has the molecular formula C25H25F3O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid
PubChem CID10255194
Molecular FormulaC25H25F3O3S2
Molecular Weight494.60 g/mol
Exact Mass494.12
IUPAC Name3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(SC(C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2CCO)ccc1CCC(=O)O
InChIInChI=1S/C25H25F3O3S2/c1-15-13-21(9-5-17(15)6-10-23(30)31)32-16(2)24-19(11-12-29)14-22(33-24)18-3-7-20(8-4-18)25(26,27)28/h3-5,7-9,13-14,16,29H,6,10-12H2,1-2H3,(H,30,31)
InChIKeyBPSXNRDBPVBEOU-UHFFFAOYSA-N
XLogP7.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid (CID 10255194) is 3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid is Cc1cc(SC(C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2CCO)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid?
The InChIKey is BPSXNRDBPVBEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O3S2/c1-15-13-21(9-5-17(15)6-10-23(30)31)32-16(2)24-19(11-12-29)14-22(33-24)18-3-7-20(8-4-18)25(26,27)28/h3-5,7-9,13-14,16,29H,6,10-12H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid?
3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid has a molecular weight of 494.60 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 10255194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).