ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate

C24H18F3NO3S — CID 67186232

IUPACethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(COc4cc(C(F)(F)F)ccn4)sc23)c1
InChIInChI=1S/C24H18F3NO3S/c1-2-30-23(29)17-7-3-5-15(11-17)20-8-4-6-16-12-19(32-22(16)20)14-31-21-13-18(9-10-28-21)24(25,26)27/h3-13H,2,14H2,1H3
InChIKeyBLUXKXSZRILGEJ-UHFFFAOYSA-N
MW457.47 g/mol
LogP6.74
Rot. Bonds6

About ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate

ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 67186232) has the molecular formula C24H18F3NO3S and a molecular weight of 457.47 g/mol. Its IUPAC name is ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate
PubChem CID67186232
Molecular FormulaC24H18F3NO3S
Molecular Weight457.47 g/mol
Exact Mass457.10
IUPAC Nameethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(COc4cc(C(F)(F)F)ccn4)sc23)c1
InChIInChI=1S/C24H18F3NO3S/c1-2-30-23(29)17-7-3-5-15(11-17)20-8-4-6-16-12-19(32-22(16)20)14-31-21-13-18(9-10-28-21)24(25,26)27/h3-13H,2,14H2,1H3
InChIKeyBLUXKXSZRILGEJ-UHFFFAOYSA-N
XLogP6.74
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate (CID 67186232) is ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3cc(COc4cc(C(F)(F)F)ccn4)sc23)c1.
What is the InChIKey of ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is BLUXKXSZRILGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3S/c1-2-30-23(29)17-7-3-5-15(11-17)20-8-4-6-16-12-19(32-22(16)20)14-31-21-13-18(9-10-28-21)24(25,26)27/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate?
ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 457.47 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 67186232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).