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

C23H18N2O5S — CID 18794407

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

(E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 18794407) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is (E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid
• PubChem CID: 18794407
• Molecular Formula: C23H18N2O5S
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.09
• IUPAC Name: (E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid
• SMILES: COc1cc2sc(/C=C(/C(=O)O)c3ccncc3)c(Oc3cccnc3)c2cc1OC
• InChI: InChI=1S/C23H18N2O5S/c1-28-18-10-17-20(12-19(18)29-2)31-21(22(17)30-15-4-3-7-25-13-15)11-16(23(26)27)14-5-8-24-9-6-14/h3-13H,1-2H3,(H,26,27)/b16-11+
• InChIKey: LRFSDLTWFHZEIV-LFIBNONCSA-N
• XLogP: 5.13
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid?

The IUPAC name of (E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid (CID 18794407) is (E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid.

What is the SMILES notation for (E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid?

The canonical SMILES for (E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid is COc1cc2sc(/C=C(/C(=O)O)c3ccncc3)c(Oc3cccnc3)c2cc1OC.

What is the InChIKey of (E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid?

The InChIKey is LRFSDLTWFHZEIV-LFIBNONCSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-28-18-10-17-20(12-19(18)29-2)31-21(22(17)30-15-4-3-7-25-13-15)11-16(23(26)27)14-5-8-24-9-6-14/h3-13H,1-2H3,(H,26,27)/b16-11+.

What are the key properties of (E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid?

(E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 434.47 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 18794407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).