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

C24H17F2NO5S — CID 18794404

IUPAC(E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESCOc1cc2sc(/C=C(/C(=O)O)c3ccncc3)c(Oc3ccc(F)cc3F)c2cc1OC
InChIInChI=1S/C24H17F2NO5S/c1-30-19-10-16-21(12-20(19)31-2)33-22(11-15(24(28)29)13-5-7-27-8-6-13)23(16)32-18-4-3-14(25)9-17(18)26/h3-12H,1-2H3,(H,28,29)/b15-11+
InChIKeyPSDFVFYAFUGJGF-RVDMUPIBSA-N
MW469.47 g/mol
LogP6.01
Rot. Bonds7

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

(E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 18794404) has the molecular formula C24H17F2NO5S and a molecular weight of 469.47 g/mol. Its IUPAC name is (E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
PubChem CID18794404
Molecular FormulaC24H17F2NO5S
Molecular Weight469.47 g/mol
Exact Mass469.08
IUPAC Name(E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESCOc1cc2sc(/C=C(/C(=O)O)c3ccncc3)c(Oc3ccc(F)cc3F)c2cc1OC
InChIInChI=1S/C24H17F2NO5S/c1-30-19-10-16-21(12-20(19)31-2)33-22(11-15(24(28)29)13-5-7-27-8-6-13)23(16)32-18-4-3-14(25)9-17(18)26/h3-12H,1-2H3,(H,28,29)/b15-11+
InChIKeyPSDFVFYAFUGJGF-RVDMUPIBSA-N
XLogP6.01
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 56.01
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 (E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 18794404) is (E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is COc1cc2sc(/C=C(/C(=O)O)c3ccncc3)c(Oc3ccc(F)cc3F)c2cc1OC.
What is the InChIKey of (E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The InChIKey is PSDFVFYAFUGJGF-RVDMUPIBSA-N. The full InChI is InChI=1S/C24H17F2NO5S/c1-30-19-10-16-21(12-20(19)31-2)33-22(11-15(24(28)29)13-5-7-27-8-6-13)23(16)32-18-4-3-14(25)9-17(18)26/h3-12H,1-2H3,(H,28,29)/b15-11+.
What are the key properties of (E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
(E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 469.47 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,4-difluorophenoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 18794404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).