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

C39H28N2O5S — CID 18794400

IUPAC(E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1sc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1Oc1ccc2ncccc2c1)c1ccncc1
InChIInChI=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+
InChIKeyRBIJJSBVILGENA-DFKUXCBWSA-N
MW636.73 g/mol
LogP9.42
Rot. Bonds11

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 CID18794400
Molecular FormulaC39H28N2O5S
Molecular Weight636.73 g/mol
Exact Mass636.17
IUPAC Name(E)-3-[5,6-bis(phenylmethoxy)-3-quinolin-6-yloxy-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1sc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1Oc1ccc2ncccc2c1)c1ccncc1
InChIInChI=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+
InChIKeyRBIJJSBVILGENA-DFKUXCBWSA-N
XLogP9.42
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[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).