4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile

C26H17N3O2S — CID 50917960

IUPAC4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3[nH]c(=O)c(-c4cccs4)c(OCc4ccccn4)c3c2)cc1
InChIInChI=1S/C26H17N3O2S/c27-15-17-6-8-18(9-7-17)19-10-11-22-21(14-19)25(31-16-20-4-1-2-12-28-20)24(26(30)29-22)23-5-3-13-32-23/h1-14H,16H2,(H,29,30)
InChIKeyOPPXJSFVHHLMCW-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.77
Rot. Bonds5

About 4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile

4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile (PubChem CID 50917960) has the molecular formula C26H17N3O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile
PubChem CID50917960
Molecular FormulaC26H17N3O2S
Molecular Weight435.51 g/mol
Exact Mass435.10
IUPAC Name4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3[nH]c(=O)c(-c4cccs4)c(OCc4ccccn4)c3c2)cc1
InChIInChI=1S/C26H17N3O2S/c27-15-17-6-8-18(9-7-17)19-10-11-22-21(14-19)25(31-16-20-4-1-2-12-28-20)24(26(30)29-22)23-5-3-13-32-23/h1-14H,16H2,(H,29,30)
InChIKeyOPPXJSFVHHLMCW-UHFFFAOYSA-N
XLogP5.77
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile?
The IUPAC name of 4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile (CID 50917960) is 4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile?
The canonical SMILES for 4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3[nH]c(=O)c(-c4cccs4)c(OCc4ccccn4)c3c2)cc1.
What is the InChIKey of 4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile?
The InChIKey is OPPXJSFVHHLMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O2S/c27-15-17-6-8-18(9-7-17)19-10-11-22-21(14-19)25(31-16-20-4-1-2-12-28-20)24(26(30)29-22)23-5-3-13-32-23/h1-14H,16H2,(H,29,30).
What are the key properties of 4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile?
4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile has a molecular weight of 435.51 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-4-(pyridin-2-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-6-yl]benzonitrile is sourced from PubChem (CID 50917960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).