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

C22H13ClN4S — CID 11304151

IUPAC2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccsc5)cc4c32)cc1
InChIInChI=1S/C22H13ClN4S/c23-19-10-20-18(9-17(19)15-6-8-28-12-15)22-21(11-25-20)26-13-27(22)16-3-1-14(2-4-16)5-7-24/h1-4,6,8-13H,5H2
InChIKeyOGTCPSIXXHWEKE-UHFFFAOYSA-N
MW400.89 g/mol
LogP6.02
Rot. Bonds3

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

2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (PubChem CID 11304151) has the molecular formula C22H13ClN4S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
PubChem CID11304151
Molecular FormulaC22H13ClN4S
Molecular Weight400.89 g/mol
Exact Mass400.05
IUPAC Name2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccsc5)cc4c32)cc1
InChIInChI=1S/C22H13ClN4S/c23-19-10-20-18(9-17(19)15-6-8-28-12-15)22-21(11-25-20)26-13-27(22)16-3-1-14(2-4-16)5-7-24/h1-4,6,8-13H,5H2
InChIKeyOGTCPSIXXHWEKE-UHFFFAOYSA-N
XLogP6.02
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (CID 11304151) is 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is N#CCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccsc5)cc4c32)cc1.
What is the InChIKey of 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The InChIKey is OGTCPSIXXHWEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN4S/c23-19-10-20-18(9-17(19)15-6-8-28-12-15)22-21(11-25-20)26-13-27(22)16-3-1-14(2-4-16)5-7-24/h1-4,6,8-13H,5H2.
What are the key properties of 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile has a molecular weight of 400.89 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 11304151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).