ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate

C29H25F3O3S2 — CID 90754515

IUPACethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC=C(c2ccc(C(F)(F)F)cc2)c2cc3ccccc3s2)cc1C
InChIInChI=1S/C29H25F3O3S2/c1-3-34-28(33)18-35-25-13-12-23(16-19(25)2)36-15-14-24(20-8-10-22(11-9-20)29(30,31)32)27-17-21-6-4-5-7-26(21)37-27/h4-14,16-17H,3,15,18H2,1-2H3
InChIKeyDJYGMYJRBIGWEO-UHFFFAOYSA-N
MW542.64 g/mol
LogP8.39
Rot. Bonds9

About ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate

ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate (PubChem CID 90754515) has the molecular formula C29H25F3O3S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate
PubChem CID90754515
Molecular FormulaC29H25F3O3S2
Molecular Weight542.64 g/mol
Exact Mass542.12
IUPAC Nameethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC=C(c2ccc(C(F)(F)F)cc2)c2cc3ccccc3s2)cc1C
InChIInChI=1S/C29H25F3O3S2/c1-3-34-28(33)18-35-25-13-12-23(16-19(25)2)36-15-14-24(20-8-10-22(11-9-20)29(30,31)32)27-17-21-6-4-5-7-26(21)37-27/h4-14,16-17H,3,15,18H2,1-2H3
InChIKeyDJYGMYJRBIGWEO-UHFFFAOYSA-N
XLogP8.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate
CID 91169719
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10392856
ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
CID 91315230
2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577089
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate
CID 68575677
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
2-[4-[(E)-3-(4-bromophenyl)-3-[4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10008920
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536
2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68576314
ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
CID 46839120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate (CID 90754515) is ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(SCC=C(c2ccc(C(F)(F)F)cc2)c2cc3ccccc3s2)cc1C.
What is the InChIKey of ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate?
The InChIKey is DJYGMYJRBIGWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3O3S2/c1-3-34-28(33)18-35-25-13-12-23(16-19(25)2)36-15-14-24(20-8-10-22(11-9-20)29(30,31)32)27-17-21-6-4-5-7-26(21)37-27/h4-14,16-17H,3,15,18H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate?
ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate has a molecular weight of 542.64 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate is sourced from PubChem (CID 90754515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).