ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate

C26H20N2O3S — CID 143568553

IUPACethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N)c1ccccc1
InChIInChI=1S/C26H20N2O3S/c1-2-30-26(29)24(19-12-7-4-8-13-19)31-25-21(17-27)20(18-10-5-3-6-11-18)16-22(28-25)23-14-9-15-32-23/h3-16,24H,2H2,1H3
InChIKeyDHUXNAYBPXXXMV-UHFFFAOYSA-N
MW440.52 g/mol
LogP6.03
Rot. Bonds7

About ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate

ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate (PubChem CID 143568553) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate
PubChem CID143568553
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Nameethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N)c1ccccc1
InChIInChI=1S/C26H20N2O3S/c1-2-30-26(29)24(19-12-7-4-8-13-19)31-25-21(17-27)20(18-10-5-3-6-11-18)16-22(28-25)23-14-9-15-32-23/h3-16,24H,2H2,1H3
InChIKeyDHUXNAYBPXXXMV-UHFFFAOYSA-N
XLogP6.03
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The IUPAC name of ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate (CID 143568553) is ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate is CCOC(=O)C(Oc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N)c1ccccc1.
What is the InChIKey of ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The InChIKey is DHUXNAYBPXXXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-2-30-26(29)24(19-12-7-4-8-13-19)31-25-21(17-27)20(18-10-5-3-6-11-18)16-22(28-25)23-14-9-15-32-23/h3-16,24H,2H2,1H3.
What are the key properties of ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate has a molecular weight of 440.52 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate is sourced from PubChem (CID 143568553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).