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

C44H26Cl2N8S2 — CID 157141830

IUPAC2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1.N#CCc1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1
InChIInChI=1S/2C22H13ClN4S/c2*23-18-9-14(5-7-24)1-4-21(18)27-13-26-20-11-25-19-3-2-15(10-17(19)22(20)27)16-6-8-28-12-16/h2*1-4,6,8-13H,5H2
InChIKeyAKGUUVYDHXATGS-UHFFFAOYSA-N
MW801.79 g/mol
LogP12.04
Rot. Bonds6

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

2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (PubChem CID 157141830) has the molecular formula C44H26Cl2N8S2 and a molecular weight of 801.79 g/mol. Its IUPAC name is 2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
PubChem CID157141830
Molecular FormulaC44H26Cl2N8S2
Molecular Weight801.79 g/mol
Exact Mass800.11
IUPAC Name2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1.N#CCc1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1
InChIInChI=1S/2C22H13ClN4S/c2*23-18-9-14(5-7-24)1-4-21(18)27-13-26-20-11-25-19-3-2-15(10-17(19)22(20)27)16-6-8-28-12-16/h2*1-4,6,8-13H,5H2
InChIKeyAKGUUVYDHXATGS-UHFFFAOYSA-N
XLogP12.04
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.79
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-(3-Chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine
CID 10164355
2-[4-(7-Chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 11304151
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]acetonitrile
CID 11417741
2-[3-Chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 69156546
2-[3-Chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
CID 69156736
2-[3-Chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 69157019
3-[4-(7-Fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
CID 69157031
2,3-Bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69157566
2,3-Bis[4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69157596
2-[3-Chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
CID 69158077
2,3-Bis[3-chloro-4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69158131

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (CID 157141830) is 2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is N#CCc1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1.N#CCc1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The InChIKey is AKGUUVYDHXATGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H13ClN4S/c2*23-18-9-14(5-7-24)1-4-21(18)27-13-26-20-11-25-19-3-2-15(10-17(19)22(20)27)16-6-8-28-12-16/h2*1-4,6,8-13H,5H2.
What are the key properties of 2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
2-[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile has a molecular weight of 801.79 g/mol, XLogP of 12.04, 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-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 157141830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).