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

C26H21F3O2S — CID 67185550

IUPACethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(CCc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C26H21F3O2S/c1-2-31-25(30)20-9-4-7-18(15-20)23-11-5-8-19-16-22(32-24(19)23)13-12-17-6-3-10-21(14-17)26(27,28)29/h3-11,14-16H,2,12-13H2,1H3
InChIKeySPFUUUSFRGUGMQ-UHFFFAOYSA-N
MW454.51 g/mol
LogP7.55
Rot. Bonds6

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

ethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 67185550) has the molecular formula C26H21F3O2S and a molecular weight of 454.51 g/mol. Its IUPAC name is ethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate
PubChem CID67185550
Molecular FormulaC26H21F3O2S
Molecular Weight454.51 g/mol
Exact Mass454.12
IUPAC Nameethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(CCc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C26H21F3O2S/c1-2-31-25(30)20-9-4-7-18(15-20)23-11-5-8-19-16-22(32-24(19)23)13-12-17-6-3-10-21(14-17)26(27,28)29/h3-11,14-16H,2,12-13H2,1H3
InChIKeySPFUUUSFRGUGMQ-UHFFFAOYSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate (CID 67185550) is ethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3cc(CCc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of ethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is SPFUUUSFRGUGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O2S/c1-2-31-25(30)20-9-4-7-18(15-20)23-11-5-8-19-16-22(32-24(19)23)13-12-17-6-3-10-21(14-17)26(27,28)29/h3-11,14-16H,2,12-13H2,1H3.
What are the key properties of ethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate?
ethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 454.51 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 67185550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).