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

C23H16F3NO3S — CID 67187346

IUPAC3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3cc(Cc4ccc(OC(F)C(F)F)nc4)sc23)c1
InChIInChI=1S/C23H16F3NO3S/c24-21(25)22(26)30-19-8-7-13(12-27-19)9-17-11-15-4-2-6-18(20(15)31-17)14-3-1-5-16(10-14)23(28)29/h1-8,10-12,21-22H,9H2,(H,28,29)
InChIKeyBVHRQAIKORSYAS-UHFFFAOYSA-N
MW443.45 g/mol
LogP6.19
Rot. Bonds7

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

3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid (PubChem CID 67187346) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid
PubChem CID67187346
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3cc(Cc4ccc(OC(F)C(F)F)nc4)sc23)c1
InChIInChI=1S/C23H16F3NO3S/c24-21(25)22(26)30-19-8-7-13(12-27-19)9-17-11-15-4-2-6-18(20(15)31-17)14-3-1-5-16(10-14)23(28)29/h1-8,10-12,21-22H,9H2,(H,28,29)
InChIKeyBVHRQAIKORSYAS-UHFFFAOYSA-N
XLogP6.19
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
The IUPAC name of 3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid (CID 67187346) is 3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid is O=C(O)c1cccc(-c2cccc3cc(Cc4ccc(OC(F)C(F)F)nc4)sc23)c1.
What is the InChIKey of 3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
The InChIKey is BVHRQAIKORSYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3S/c24-21(25)22(26)30-19-8-7-13(12-27-19)9-17-11-15-4-2-6-18(20(15)31-17)14-3-1-5-16(10-14)23(28)29/h1-8,10-12,21-22H,9H2,(H,28,29).
What are the key properties of 3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid has a molecular weight of 443.45 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid is sourced from PubChem (CID 67187346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).