3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

C25H18F3NO5S — CID 57268460

IUPAC3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESCOc1cc2sc(C=C(C(=O)O)c3ccncc3)c(Oc3ccc(C(F)(F)F)cc3)c2cc1OC
InChIInChI=1S/C25H18F3NO5S/c1-32-19-11-18-21(13-20(19)33-2)35-22(12-17(24(30)31)14-7-9-29-10-8-14)23(18)34-16-5-3-15(4-6-16)25(26,27)28/h3-13H,1-2H3,(H,30,31)
InChIKeyXGZHBOMRKHLHDW-UHFFFAOYSA-N
MW501.48 g/mol
LogP6.75
Rot. Bonds7

About 3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 57268460) has the molecular formula C25H18F3NO5S and a molecular weight of 501.48 g/mol. Its IUPAC name is 3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
PubChem CID57268460
Molecular FormulaC25H18F3NO5S
Molecular Weight501.48 g/mol
Exact Mass501.09
IUPAC Name3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESCOc1cc2sc(C=C(C(=O)O)c3ccncc3)c(Oc3ccc(C(F)(F)F)cc3)c2cc1OC
InChIInChI=1S/C25H18F3NO5S/c1-32-19-11-18-21(13-20(19)33-2)35-22(12-17(24(30)31)14-7-9-29-10-8-14)23(18)34-16-5-3-15(4-6-16)25(26,27)28/h3-13H,1-2H3,(H,30,31)
InChIKeyXGZHBOMRKHLHDW-UHFFFAOYSA-N
XLogP6.75
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of 3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 57268460) is 3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.
What is the SMILES notation for 3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for 3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is COc1cc2sc(C=C(C(=O)O)c3ccncc3)c(Oc3ccc(C(F)(F)F)cc3)c2cc1OC.
What is the InChIKey of 3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The InChIKey is XGZHBOMRKHLHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO5S/c1-32-19-11-18-21(13-20(19)33-2)35-22(12-17(24(30)31)14-7-9-29-10-8-14)23(18)34-16-5-3-15(4-6-16)25(26,27)28/h3-13H,1-2H3,(H,30,31).
What are the key properties of 3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 501.48 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethoxy-3-[4-(trifluoromethyl)phenoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 57268460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).