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

C44H24Cl2F2N8S2 — CID 157084721

IUPAC2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccsc5)cc4c32)c(Cl)c1.N#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccsc5)cc4c32)c(Cl)c1
InChIInChI=1S/2C22H12ClFN4S/c2*23-17-7-13(3-5-25)1-2-21(17)28-12-27-20-10-26-19-9-18(24)15(8-16(19)22(20)28)14-4-6-29-11-14/h2*1-2,4,6-12H,3H2
InChIKeyADYPCVQQXJLBGV-UHFFFAOYSA-N
MW837.77 g/mol
LogP12.32
Rot. Bonds6

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

2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (PubChem CID 157084721) has the molecular formula C44H24Cl2F2N8S2 and a molecular weight of 837.77 g/mol. Its IUPAC name is 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
PubChem CID157084721
Molecular FormulaC44H24Cl2F2N8S2
Molecular Weight837.77 g/mol
Exact Mass836.09
IUPAC Name2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccsc5)cc4c32)c(Cl)c1.N#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccsc5)cc4c32)c(Cl)c1
InChIInChI=1S/2C22H12ClFN4S/c2*23-17-7-13(3-5-25)1-2-21(17)28-12-27-20-10-26-19-9-18(24)15(8-16(19)22(20)28)14-4-6-29-11-14/h2*1-2,4,6-12H,3H2
InChIKeyADYPCVQQXJLBGV-UHFFFAOYSA-N
XLogP12.32
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.77
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (CID 157084721) is 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is N#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccsc5)cc4c32)c(Cl)c1.N#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccsc5)cc4c32)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The InChIKey is ADYPCVQQXJLBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H12ClFN4S/c2*23-17-7-13(3-5-25)1-2-21(17)28-12-27-20-10-26-19-9-18(24)15(8-16(19)22(20)28)14-4-6-29-11-14/h2*1-2,4,6-12H,3H2.
What are the key properties of 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile has a molecular weight of 837.77 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 157084721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).