3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid

C22H14F2O2S — CID 67186083

IUPAC3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3cc(C(F)c4ccccc4F)sc23)c1
InChIInChI=1S/C22H14F2O2S/c23-18-10-2-1-8-17(18)20(24)19-12-14-6-4-9-16(21(14)27-19)13-5-3-7-15(11-13)22(25)26/h1-12,20H,(H,25,26)
InChIKeyBZVWACIIYGFDMY-UHFFFAOYSA-N
MW380.42 g/mol
LogP6.46
Rot. Bonds4

About 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid

3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid (PubChem CID 67186083) has the molecular formula C22H14F2O2S and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid
PubChem CID67186083
Molecular FormulaC22H14F2O2S
Molecular Weight380.42 g/mol
Exact Mass380.07
IUPAC Name3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3cc(C(F)c4ccccc4F)sc23)c1
InChIInChI=1S/C22H14F2O2S/c23-18-10-2-1-8-17(18)20(24)19-12-14-6-4-9-16(21(14)27-19)13-5-3-7-15(11-13)22(25)26/h1-12,20H,(H,25,26)
InChIKeyBZVWACIIYGFDMY-UHFFFAOYSA-N
XLogP6.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The IUPAC name of 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid (CID 67186083) is 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid is O=C(O)c1cccc(-c2cccc3cc(C(F)c4ccccc4F)sc23)c1.
What is the InChIKey of 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The InChIKey is BZVWACIIYGFDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2O2S/c23-18-10-2-1-8-17(18)20(24)19-12-14-6-4-9-16(21(14)27-19)13-5-3-7-15(11-13)22(25)26/h1-12,20H,(H,25,26).
What are the key properties of 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid has a molecular weight of 380.42 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[fluoro-(2-fluorophenyl)methyl]-1-benzothiophen-7-yl]benzoic acid is sourced from PubChem (CID 67186083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).