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

C26H15FN4S — CID 11362541

IUPAC2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1
InChIInChI=1S/C26H15FN4S/c27-21-13-22-20(12-19(21)25-11-17-3-1-2-4-24(17)32-25)26-23(14-29-22)30-15-31(26)18-7-5-16(6-8-18)9-10-28/h1-8,11-15H,9H2
InChIKeyQBPIOTPWOBTQCX-UHFFFAOYSA-N
MW434.50 g/mol
LogP6.66
Rot. Bonds3

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

2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile (PubChem CID 11362541) has the molecular formula C26H15FN4S and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
PubChem CID11362541
Molecular FormulaC26H15FN4S
Molecular Weight434.50 g/mol
Exact Mass434.10
IUPAC Name2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1
InChIInChI=1S/C26H15FN4S/c27-21-13-22-20(12-19(21)25-11-17-3-1-2-4-24(17)32-25)26-23(14-29-22)30-15-31(26)18-7-5-16(6-8-18)9-10-28/h1-8,11-15H,9H2
InChIKeyQBPIOTPWOBTQCX-UHFFFAOYSA-N
XLogP6.66
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile (CID 11362541) is 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile is N#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1.
What is the InChIKey of 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The InChIKey is QBPIOTPWOBTQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15FN4S/c27-21-13-22-20(12-19(21)25-11-17-3-1-2-4-24(17)32-25)26-23(14-29-22)30-15-31(26)18-7-5-16(6-8-18)9-10-28/h1-8,11-15H,9H2.
What are the key properties of 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile has a molecular weight of 434.50 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 11362541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).