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

C52H28F2N8S2 — CID 69324012

IUPAC2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
SMILESN#CC(c1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1)C(C#N)c1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1
InChIInChI=1S/C52H28F2N8S2/c53-41-21-43-37(19-35(41)49-17-31-5-1-3-7-47(31)63-49)51-45(25-57-43)59-27-61(51)33-13-9-29(10-14-33)39(23-55)40(24-56)30-11-15-34(16-12-30)62-28-60-46-26-58-44-22-42(54)36(20-38(44)52(46)62)50-18-32-6-2-4-8-48(32)64-50/h1-22,25-28,39-40H
InChIKeyRYBYXTYVMSOPHC-UHFFFAOYSA-N
MW866.98 g/mol
LogP13.42
Rot. Bonds7

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

2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile (PubChem CID 69324012) has the molecular formula C52H28F2N8S2 and a molecular weight of 866.98 g/mol. Its IUPAC name is 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile.

Molecular Properties

Compound Name2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
PubChem CID69324012
Molecular FormulaC52H28F2N8S2
Molecular Weight866.98 g/mol
Exact Mass866.18
IUPAC Name2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
SMILESN#CC(c1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1)C(C#N)c1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1
InChIInChI=1S/C52H28F2N8S2/c53-41-21-43-37(19-35(41)49-17-31-5-1-3-7-47(31)63-49)51-45(25-57-43)59-27-61(51)33-13-9-29(10-14-33)39(23-55)40(24-56)30-11-15-34(16-12-30)62-28-60-46-26-58-44-22-42(54)36(20-38(44)52(46)62)50-18-32-6-2-4-8-48(32)64-50/h1-22,25-28,39-40H
InChIKeyRYBYXTYVMSOPHC-UHFFFAOYSA-N
XLogP13.42
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.98
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile with MolForge

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Related Compounds

2-[4-(8-Thiophen-3-ylimidazo[4,5-c][1,7]naphthyridin-1-yl)phenyl]acetonitrile
CID 134148617
2-[4-(8-Thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 134141902
2-[4-(7-Fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
CID 11303793
2-[4-(7-Fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 11361115
2-[4-[8-(1-Benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
CID 11362541
2-[4-(7-Fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 11417741
2-[4-(7-Fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
CID 11463389
2-[4-[8-(1-Benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
CID 11774988
5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 57445118
3-[4-(7-Fluoro-8-thiophen-2-yl-imidazo[4,5-c]quinolin-1-yl)-phenyl]-propionitrile
CID 69156230
3-[4-(7-Fluoro-8-thiophen-2-yl-imidazo[4,5-c]quinolin-1-yl)-phenyl]-propylamine
CID 69156246
2-[2-Fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
CID 69156536

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
The IUPAC name of 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile (CID 69324012) is 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile.
What is the SMILES notation for 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
The canonical SMILES for 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile is N#CC(c1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1)C(C#N)c1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1.
What is the InChIKey of 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
The InChIKey is RYBYXTYVMSOPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28F2N8S2/c53-41-21-43-37(19-35(41)49-17-31-5-1-3-7-47(31)63-49)51-45(25-57-43)59-27-61(51)33-13-9-29(10-14-33)39(23-55)40(24-56)30-11-15-34(16-12-30)62-28-60-46-26-58-44-22-42(54)36(20-38(44)52(46)62)50-18-32-6-2-4-8-48(32)64-50/h1-22,25-28,39-40H.
What are the key properties of 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile has a molecular weight of 866.98 g/mol, XLogP of 13.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile is sourced from PubChem (CID 69324012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).