3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid

C25H25F3O2S2 — CID 10412794

IUPAC3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCC(C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1CCC(=O)O
InChIInChI=1S/C25H25F3O2S2/c1-15-12-21(10-6-18(15)7-11-23(29)30)31-14-17(3)24-16(2)13-22(32-24)19-4-8-20(9-5-19)25(26,27)28/h4-6,8-10,12-13,17H,7,11,14H2,1-3H3,(H,29,30)
InChIKeyDWXQWIKSDBYQEO-UHFFFAOYSA-N
MW478.60 g/mol
LogP7.96
Rot. Bonds8

About 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid

3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid (PubChem CID 10412794) has the molecular formula C25H25F3O2S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid
PubChem CID10412794
Molecular FormulaC25H25F3O2S2
Molecular Weight478.60 g/mol
Exact Mass478.12
IUPAC Name3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCC(C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1CCC(=O)O
InChIInChI=1S/C25H25F3O2S2/c1-15-12-21(10-6-18(15)7-11-23(29)30)31-14-17(3)24-16(2)13-22(32-24)19-4-8-20(9-5-19)25(26,27)28/h4-6,8-10,12-13,17H,7,11,14H2,1-3H3,(H,29,30)
InChIKeyDWXQWIKSDBYQEO-UHFFFAOYSA-N
XLogP7.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid with MolForge

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Related Compounds

3-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yl)propanoic acid
CID 11574877
4-Oxo-4-(1-sulfanylcyclohexyl)-2-[(4-thiophen-3-ylphenyl)methyl]butanoic acid
CID 137645957
(2S)-4-oxo-4-(1-sulfanylcyclohexyl)-2-[(4-thiophen-3-ylphenyl)methyl]butanoic acid
CID 137652265
(2R)-4-oxo-4-(1-sulfanylcyclohexyl)-2-[(4-thiophen-3-ylphenyl)methyl]butanoic acid
CID 137661387
2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid
CID 57339736
{4-[2-(4-Fluoro-phenyl)-thiophen-3-yl]-phenyl}-acetic acid
CID 44307761
3-[5-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-thiophen-2-yl]-propionic acid
CID 44330273
2-(2-Thienyl)-2-[4-(Trifluoromethyl)Phenyl]Acetic Acid
CID 3558837
2-[2-[5-(4-Fluorophenyl)thiophen-2-yl]thian-2-yl]acetic acid
CID 9862600
3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic Acid
CID 10203101
3-(4-{1-[3-(2-Hydroxy-ethyl)-5-(4-trifluoromethyl-phenyl)-thiophen-2-yl]-ethylsulfanyl}-2-methyl-phenyl)-propionic Acid
CID 10255194
3-(2-Carboxyethylthio)-3-[2-(7-(3-trifluoromethylphenylthio)heptyl)phenyl]propanoic acid
CID 15617529

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid (CID 10412794) is 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid is Cc1cc(SCC(C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid?
The InChIKey is DWXQWIKSDBYQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O2S2/c1-15-12-21(10-6-18(15)7-11-23(29)30)31-14-17(3)24-16(2)13-22(32-24)19-4-8-20(9-5-19)25(26,27)28/h4-6,8-10,12-13,17H,7,11,14H2,1-3H3,(H,29,30).
What are the key properties of 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid?
3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid has a molecular weight of 478.60 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 10412794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).