2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid

C22H14N2O4S — CID 24946754

IUPAC2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid
SMILESN#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C22H14N2O4S/c23-12-17-16(15-8-9-27-13-15)11-18(19-7-4-10-29-19)24-21(17)28-20(22(25)26)14-5-2-1-3-6-14/h1-11,13,20H,(H,25,26)
InChIKeyWLGWGWXWHBBYPQ-UHFFFAOYSA-N
MW402.43 g/mol
LogP5.15
Rot. Bonds6

About 2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid

2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid (PubChem CID 24946754) has the molecular formula C22H14N2O4S and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid
PubChem CID24946754
Molecular FormulaC22H14N2O4S
Molecular Weight402.43 g/mol
Exact Mass402.07
IUPAC Name2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid
SMILESN#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C22H14N2O4S/c23-12-17-16(15-8-9-27-13-15)11-18(19-7-4-10-29-19)24-21(17)28-20(22(25)26)14-5-2-1-3-6-14/h1-11,13,20H,(H,25,26)
InChIKeyWLGWGWXWHBBYPQ-UHFFFAOYSA-N
XLogP5.15
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid?
The IUPAC name of 2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid (CID 24946754) is 2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid?
The canonical SMILES for 2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid is N#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid?
The InChIKey is WLGWGWXWHBBYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4S/c23-12-17-16(15-8-9-27-13-15)11-18(19-7-4-10-29-19)24-21(17)28-20(22(25)26)14-5-2-1-3-6-14/h1-11,13,20H,(H,25,26).
What are the key properties of 2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid?
2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid has a molecular weight of 402.43 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetic acid is sourced from PubChem (CID 24946754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).