2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile

C22H12ClFN4S — CID 69156546

IUPAC2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccsc5)cc4c32)c(Cl)c1
InChIInChI=1S/C22H12ClFN4S/c23-17-7-13(3-5-25)1-2-21(17)28-12-27-20-10-26-19-9-18(24)15(8-16(19)22(20)28)14-4-6-29-11-14/h1-2,4,6-12H,3H2
InChIKeyGOCDBSZLBQZGJN-UHFFFAOYSA-N
MW418.88 g/mol
LogP6.16
Rot. Bonds3

About 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile

2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (PubChem CID 69156546) has the molecular formula C22H12ClFN4S and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
PubChem CID69156546
Molecular FormulaC22H12ClFN4S
Molecular Weight418.88 g/mol
Exact Mass418.05
IUPAC Name2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccsc5)cc4c32)c(Cl)c1
InChIInChI=1S/C22H12ClFN4S/c23-17-7-13(3-5-25)1-2-21(17)28-12-27-20-10-26-19-9-18(24)15(8-16(19)22(20)28)14-4-6-29-11-14/h1-2,4,6-12H,3H2
InChIKeyGOCDBSZLBQZGJN-UHFFFAOYSA-N
XLogP6.16
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (CID 69156546) is 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is N#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccsc5)cc4c32)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The InChIKey is GOCDBSZLBQZGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClFN4S/c23-17-7-13(3-5-25)1-2-21(17)28-12-27-20-10-26-19-9-18(24)15(8-16(19)22(20)28)14-4-6-29-11-14/h1-2,4,6-12H,3H2.
What are the key properties of 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile has a molecular weight of 418.88 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 69156546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).