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

C22H12Cl2N4S — CID 69157085

IUPAC2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccsc5)cc4c32)c(Cl)c1
InChIInChI=1S/C22H12Cl2N4S/c23-17-9-19-16(8-15(17)14-4-6-29-11-14)22-20(10-26-19)27-12-28(22)21-2-1-13(3-5-25)7-18(21)24/h1-2,4,6-12H,3H2
InChIKeyKLSWZZORVBOYFG-UHFFFAOYSA-N
MW435.34 g/mol
LogP6.68
Rot. Bonds3

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

2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (PubChem CID 69157085) has the molecular formula C22H12Cl2N4S and a molecular weight of 435.34 g/mol. Its IUPAC name is 2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
PubChem CID69157085
Molecular FormulaC22H12Cl2N4S
Molecular Weight435.34 g/mol
Exact Mass434.02
IUPAC Name2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccsc5)cc4c32)c(Cl)c1
InChIInChI=1S/C22H12Cl2N4S/c23-17-9-19-16(8-15(17)14-4-6-29-11-14)22-20(10-26-19)27-12-28(22)21-2-1-13(3-5-25)7-18(21)24/h1-2,4,6-12H,3H2
InChIKeyKLSWZZORVBOYFG-UHFFFAOYSA-N
XLogP6.68
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.34
LogP ≤ 56.68
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-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (CID 69157085) is 2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is N#CCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccsc5)cc4c32)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The InChIKey is KLSWZZORVBOYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N4S/c23-17-9-19-16(8-15(17)14-4-6-29-11-14)22-20(10-26-19)27-12-28(22)21-2-1-13(3-5-25)7-18(21)24/h1-2,4,6-12H,3H2.
What are the key properties of 2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
2-[3-chloro-4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile has a molecular weight of 435.34 g/mol, XLogP of 6.68, 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-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 69157085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).