(E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

C39H28N2O5S — CID 18794400

About (E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

(E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 18794400) has the molecular formula C39H28N2O5S and a molecular weight of 636.73 g/mol. Its IUPAC name is (E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
• PubChem CID: 18794400
• Molecular Formula: C39H28N2O5S
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.17
• IUPAC Name: (E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
• SMILES: O=C(O)/C(=C/c1sc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1Oc1ccc2ncccc2c1)c1ccncc1
• InChI: InChI=1S/C39H28N2O5S/c42-39(43)31(28-15-18-40-19-16-28)22-37-38(46-30-13-14-33-29(20-30)12-7-17-41-33)32-21-34(44-24-26-8-3-1-4-9-26)35(23-36(32)47-37)45-25-27-10-5-2-6-11-27/h1-23H,24-25H2,(H,42,43)/b31-22+
• InChIKey: RBIJJSBVILGENA-DFKUXCBWSA-N
• XLogP: 9.42
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	9.42
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-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?

The IUPAC name of (E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 18794400) is (E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

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

The canonical SMILES for (E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is O=C(O)/C(=C/c1sc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1Oc1ccc2ncccc2c1)c1ccncc1.

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

The InChIKey is RBIJJSBVILGENA-DFKUXCBWSA-N. The full InChI is InChI=1S/C39H28N2O5S/c42-39(43)31(28-15-18-40-19-16-28)22-37-38(46-30-13-14-33-29(20-30)12-7-17-41-33)32-21-34(44-24-26-8-3-1-4-9-26)35(23-36(32)47-37)45-25-27-10-5-2-6-11-27/h1-23H,24-25H2,(H,42,43)/b31-22+.

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

(E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 636.73 g/mol, XLogP of 9.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 18794400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).