3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid

C23H16F3NO3S — CID 91576304

IUPAC3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3cc(Cc4ccc(=O)n(CC(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H16F3NO3S/c24-23(25,26)13-27-12-14(7-8-20(27)28)9-18-11-16-4-2-6-19(21(16)31-18)15-3-1-5-17(10-15)22(29)30/h1-8,10-12H,9,13H2,(H,29,30)
InChIKeyIJWYHTBMDNVBNY-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.58
Rot. Bonds5

About 3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid

3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid (PubChem CID 91576304) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid
PubChem CID91576304
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3cc(Cc4ccc(=O)n(CC(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H16F3NO3S/c24-23(25,26)13-27-12-14(7-8-20(27)28)9-18-11-16-4-2-6-19(21(16)31-18)15-3-1-5-17(10-15)22(29)30/h1-8,10-12H,9,13H2,(H,29,30)
InChIKeyIJWYHTBMDNVBNY-UHFFFAOYSA-N
XLogP5.58
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
The IUPAC name of 3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid (CID 91576304) is 3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid is O=C(O)c1cccc(-c2cccc3cc(Cc4ccc(=O)n(CC(F)(F)F)c4)sc23)c1.
What is the InChIKey of 3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
The InChIKey is IJWYHTBMDNVBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3S/c24-23(25,26)13-27-12-14(7-8-20(27)28)9-18-11-16-4-2-6-19(21(16)31-18)15-3-1-5-17(10-15)22(29)30/h1-8,10-12H,9,13H2,(H,29,30).
What are the key properties of 3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid has a molecular weight of 443.45 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid is sourced from PubChem (CID 91576304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).