[4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate

C28H33F3O2S2 — CID 91367366

IUPAC[4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate
SMILESCCCCC(CCSc1ccc(OC(C)=O)c(C)c1)S1(Cc2ccccc2)C=CC=C1C(F)(F)F
InChIInChI=1S/C28H33F3O2S2/c1-4-5-12-25(16-17-34-24-14-15-26(21(2)19-24)33-22(3)32)35(20-23-10-7-6-8-11-23)18-9-13-27(35)28(29,30)31/h6-11,13-15,18-19,25H,4-5,12,16-17,20H2,1-3H3
InChIKeyVFGBTRZXSFYKAH-UHFFFAOYSA-N
MW522.70 g/mol
LogP8.94
Rot. Bonds11

About [4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate

[4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate (PubChem CID 91367366) has the molecular formula C28H33F3O2S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is [4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate
PubChem CID91367366
Molecular FormulaC28H33F3O2S2
Molecular Weight522.70 g/mol
Exact Mass522.19
IUPAC Name[4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate
SMILESCCCCC(CCSc1ccc(OC(C)=O)c(C)c1)S1(Cc2ccccc2)C=CC=C1C(F)(F)F
InChIInChI=1S/C28H33F3O2S2/c1-4-5-12-25(16-17-34-24-14-15-26(21(2)19-24)33-22(3)32)35(20-23-10-7-6-8-11-23)18-9-13-27(35)28(29,30)31/h6-11,13-15,18-19,25H,4-5,12,16-17,20H2,1-3H3
InChIKeyVFGBTRZXSFYKAH-UHFFFAOYSA-N
XLogP8.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate 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

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-[4-({3,3-Difluoro-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11282309
2-[2-Methyl-4-({3-methyl-2-[4-(trifluoromethyl)phenoxymethyl]but-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11293589
2-{2-Methyl-4-[({1-[4-(trifluoromethyl)phenoxymethyl]cyclopropyl}methyl)sulfanyl]phenoxy}acetic acid
CID 11339310
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
(S)-2-(4-(2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11351266

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate?
The IUPAC name of [4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate (CID 91367366) is [4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate.
What is the SMILES notation for [4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate?
The canonical SMILES for [4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate is CCCCC(CCSc1ccc(OC(C)=O)c(C)c1)S1(Cc2ccccc2)C=CC=C1C(F)(F)F.
What is the InChIKey of [4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate?
The InChIKey is VFGBTRZXSFYKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O2S2/c1-4-5-12-25(16-17-34-24-14-15-26(21(2)19-24)33-22(3)32)35(20-23-10-7-6-8-11-23)18-9-13-27(35)28(29,30)31/h6-11,13-15,18-19,25H,4-5,12,16-17,20H2,1-3H3.
What are the key properties of [4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate?
[4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate has a molecular weight of 522.70 g/mol, XLogP of 8.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate is sourced from PubChem (CID 91367366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).