(2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid

C24H20N2O4S — CID 10550678

IUPAC(2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccs1)C(=O)O
InChIInChI=1S/C24H20N2O4S/c1-16(24(27)28)26-30-23(22-7-4-14-31-22)18-9-12-20(13-10-18)29-15-19-11-8-17-5-2-3-6-21(17)25-19/h2-14,23H,15H2,1H3,(H,27,28)/b26-16+
InChIKeySLKBLIXGHFOAKA-WGOQTCKBSA-N
MW432.50 g/mol
LogP5.44
Rot. Bonds8

About (2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid

(2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid (PubChem CID 10550678) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid
PubChem CID10550678
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name(2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccs1)C(=O)O
InChIInChI=1S/C24H20N2O4S/c1-16(24(27)28)26-30-23(22-7-4-14-31-22)18-9-12-20(13-10-18)29-15-19-11-8-17-5-2-3-6-21(17)25-19/h2-14,23H,15H2,1H3,(H,27,28)/b26-16+
InChIKeySLKBLIXGHFOAKA-WGOQTCKBSA-N
XLogP5.44
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid (CID 10550678) is (2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid is C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccs1)C(=O)O.
What is the InChIKey of (2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid?
The InChIKey is SLKBLIXGHFOAKA-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-16(24(27)28)26-30-23(22-7-4-14-31-22)18-9-12-20(13-10-18)29-15-19-11-8-17-5-2-3-6-21(17)25-19/h2-14,23H,15H2,1H3,(H,27,28)/b26-16+.
What are the key properties of (2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid?
(2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid has a molecular weight of 432.50 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethoxy]iminopropanoic acid is sourced from PubChem (CID 10550678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).