ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate

C25H20F3NO3S — CID 67185003

IUPACethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(Cc4ccc(OCC(F)(F)F)nc4)sc23)c1
InChIInChI=1S/C25H20F3NO3S/c1-2-31-24(30)19-7-3-5-17(12-19)21-8-4-6-18-13-20(33-23(18)21)11-16-9-10-22(29-14-16)32-15-25(26,27)28/h3-10,12-14H,2,11,15H2,1H3
InChIKeyUZZUBVCDSYZSER-UHFFFAOYSA-N
MW471.50 g/mol
LogP6.67
Rot. Bonds7

About ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate

ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 67185003) has the molecular formula C25H20F3NO3S and a molecular weight of 471.50 g/mol. Its IUPAC name is ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate
PubChem CID67185003
Molecular FormulaC25H20F3NO3S
Molecular Weight471.50 g/mol
Exact Mass471.11
IUPAC Nameethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(Cc4ccc(OCC(F)(F)F)nc4)sc23)c1
InChIInChI=1S/C25H20F3NO3S/c1-2-31-24(30)19-7-3-5-17(12-19)21-8-4-6-18-13-20(33-23(18)21)11-16-9-10-22(29-14-16)32-15-25(26,27)28/h3-10,12-14H,2,11,15H2,1H3
InChIKeyUZZUBVCDSYZSER-UHFFFAOYSA-N
XLogP6.67
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate (CID 67185003) is ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3cc(Cc4ccc(OCC(F)(F)F)nc4)sc23)c1.
What is the InChIKey of ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is UZZUBVCDSYZSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3S/c1-2-31-24(30)19-7-3-5-17(12-19)21-8-4-6-18-13-20(33-23(18)21)11-16-9-10-22(29-14-16)32-15-25(26,27)28/h3-10,12-14H,2,11,15H2,1H3.
What are the key properties of ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate?
ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 471.50 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 67185003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).