3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile

C27H17FN4S — CID 69156947

IUPAC3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
SMILESN#CCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1
InChIInChI=1S/C27H17FN4S/c28-22-14-23-21(13-20(22)26-12-18-5-1-2-6-25(18)33-26)27-24(15-30-23)31-16-32(27)19-9-7-17(8-10-19)4-3-11-29/h1-2,5-10,12-16H,3-4H2
InChIKeyUXOGBGFSWSOTPO-UHFFFAOYSA-N
MW448.53 g/mol
LogP7.05
Rot. Bonds4

About 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile

3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 69156947) has the molecular formula C27H17FN4S and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
PubChem CID69156947
Molecular FormulaC27H17FN4S
Molecular Weight448.53 g/mol
Exact Mass448.12
IUPAC Name3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
SMILESN#CCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1
InChIInChI=1S/C27H17FN4S/c28-22-14-23-21(13-20(22)26-12-18-5-1-2-6-25(18)33-26)27-24(15-30-23)31-16-32(27)19-9-7-17(8-10-19)4-3-11-29/h1-2,5-10,12-16H,3-4H2
InChIKeyUXOGBGFSWSOTPO-UHFFFAOYSA-N
XLogP7.05
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
The IUPAC name of 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile (CID 69156947) is 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile is N#CCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1.
What is the InChIKey of 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
The InChIKey is UXOGBGFSWSOTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN4S/c28-22-14-23-21(13-20(22)26-12-18-5-1-2-6-25(18)33-26)27-24(15-30-23)31-16-32(27)19-9-7-17(8-10-19)4-3-11-29/h1-2,5-10,12-16H,3-4H2.
What are the key properties of 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 448.53 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 69156947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).