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

C22H16ClFN4S — CID 69158077

IUPAC2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
SMILESNCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)c(Cl)c1
InChIInChI=1S/C22H16ClFN4S/c23-16-8-13(5-6-25)3-4-20(16)28-12-27-19-11-26-18-10-17(24)14(9-15(18)22(19)28)21-2-1-7-29-21/h1-4,7-12H,5-6,25H2
InChIKeyIELYACIWQBMHGV-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.60
Rot. Bonds4

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

2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine (PubChem CID 69158077) has the molecular formula C22H16ClFN4S and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
PubChem CID69158077
Molecular FormulaC22H16ClFN4S
Molecular Weight422.92 g/mol
Exact Mass422.08
IUPAC Name2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
SMILESNCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)c(Cl)c1
InChIInChI=1S/C22H16ClFN4S/c23-16-8-13(5-6-25)3-4-20(16)28-12-27-19-11-26-18-10-17(24)14(9-15(18)22(19)28)21-2-1-7-29-21/h1-4,7-12H,5-6,25H2
InChIKeyIELYACIWQBMHGV-UHFFFAOYSA-N
XLogP5.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.60
H-Bond Donors ≤ 51
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-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine?
The IUPAC name of 2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine (CID 69158077) is 2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine is NCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine?
The InChIKey is IELYACIWQBMHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4S/c23-16-8-13(5-6-25)3-4-20(16)28-12-27-19-11-26-18-10-17(24)14(9-15(18)22(19)28)21-2-1-7-29-21/h1-4,7-12H,5-6,25H2.
What are the key properties of 2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine?
2-[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine has a molecular weight of 422.92 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 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-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 69158077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).