ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

C25H18F4O2S — CID 67184959

IUPACethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(Cc4cc(F)cc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H18F4O2S/c1-2-31-24(30)18-7-3-5-16(12-18)22-8-4-6-17-13-21(32-23(17)22)11-15-9-19(25(27,28)29)14-20(26)10-15/h3-10,12-14H,2,11H2,1H3
InChIKeyIDKLADDDMDTSGT-UHFFFAOYSA-N
MW458.48 g/mol
LogP7.49
Rot. Bonds5

About ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 67184959) has the molecular formula C25H18F4O2S and a molecular weight of 458.48 g/mol. Its IUPAC name is ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
PubChem CID67184959
Molecular FormulaC25H18F4O2S
Molecular Weight458.48 g/mol
Exact Mass458.10
IUPAC Nameethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(Cc4cc(F)cc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H18F4O2S/c1-2-31-24(30)18-7-3-5-16(12-18)22-8-4-6-17-13-21(32-23(17)22)11-15-9-19(25(27,28)29)14-20(26)10-15/h3-10,12-14H,2,11H2,1H3
InChIKeyIDKLADDDMDTSGT-UHFFFAOYSA-N
XLogP7.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (CID 67184959) is ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3cc(Cc4cc(F)cc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is IDKLADDDMDTSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4O2S/c1-2-31-24(30)18-7-3-5-16(12-18)22-8-4-6-17-13-21(32-23(17)22)11-15-9-19(25(27,28)29)14-20(26)10-15/h3-10,12-14H,2,11H2,1H3.
What are the key properties of ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 458.48 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 67184959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).