2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile

C22H13FN4S — CID 69157560

IUPAC2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)cc1F
InChIInChI=1S/C22H13FN4S/c23-18-11-16(5-3-14(18)7-8-24)27-13-26-20-12-25-19-6-4-15(10-17(19)22(20)27)21-2-1-9-28-21/h1-6,9-13H,7H2
InChIKeyWHOSSQNSOOFQPH-UHFFFAOYSA-N
MW384.44 g/mol
LogP5.51
Rot. Bonds3

About 2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile

2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (PubChem CID 69157560) has the molecular formula C22H13FN4S and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
PubChem CID69157560
Molecular FormulaC22H13FN4S
Molecular Weight384.44 g/mol
Exact Mass384.08
IUPAC Name2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)cc1F
InChIInChI=1S/C22H13FN4S/c23-18-11-16(5-3-14(18)7-8-24)27-13-26-20-12-25-19-6-4-15(10-17(19)22(20)27)21-2-1-9-28-21/h1-6,9-13H,7H2
InChIKeyWHOSSQNSOOFQPH-UHFFFAOYSA-N
XLogP5.51
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (CID 69157560) is 2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is N#CCc1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The InChIKey is WHOSSQNSOOFQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4S/c23-18-11-16(5-3-14(18)7-8-24)27-13-26-20-12-25-19-6-4-15(10-17(19)22(20)27)21-2-1-9-28-21/h1-6,9-13H,7H2.
What are the key properties of 2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile has a molecular weight of 384.44 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 69157560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).