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

C23H15ClN4S — CID 69156254

IUPAC3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
SMILESN#CCCc1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)c(Cl)c1
InChIInChI=1S/C23H15ClN4S/c24-18-11-15(3-1-9-25)5-8-21(18)28-14-27-20-13-26-19-7-6-16(12-17(19)23(20)28)22-4-2-10-29-22/h2,4-8,10-14H,1,3H2
InChIKeyKSNVIVHBPZVDOI-UHFFFAOYSA-N
MW414.92 g/mol
LogP6.41
Rot. Bonds4

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

3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile (PubChem CID 69156254) has the molecular formula C23H15ClN4S and a molecular weight of 414.92 g/mol. Its IUPAC name is 3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
PubChem CID69156254
Molecular FormulaC23H15ClN4S
Molecular Weight414.92 g/mol
Exact Mass414.07
IUPAC Name3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
SMILESN#CCCc1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)c(Cl)c1
InChIInChI=1S/C23H15ClN4S/c24-18-11-15(3-1-9-25)5-8-21(18)28-14-27-20-13-26-19-7-6-16(12-17(19)23(20)28)22-4-2-10-29-22/h2,4-8,10-14H,1,3H2
InChIKeyKSNVIVHBPZVDOI-UHFFFAOYSA-N
XLogP6.41
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.92
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?
The IUPAC name of 3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile (CID 69156254) is 3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile.
What is the SMILES notation for 3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?
The canonical SMILES for 3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile is N#CCCc1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?
The InChIKey is KSNVIVHBPZVDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4S/c24-18-11-15(3-1-9-25)5-8-21(18)28-14-27-20-13-26-19-7-6-16(12-17(19)23(20)28)22-4-2-10-29-22/h2,4-8,10-14H,1,3H2.
What are the key properties of 3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?
3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile has a molecular weight of 414.92 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile is sourced from PubChem (CID 69156254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).