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

C22H13ClN4S — CID 11304151

IUPAC2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccsc5)cc4c32)cc1
InChIInChI=1S/C22H13ClN4S/c23-19-10-20-18(9-17(19)15-6-8-28-12-15)22-21(11-25-20)26-13-27(22)16-3-1-14(2-4-16)5-7-24/h1-4,6,8-13H,5H2
InChIKeyOGTCPSIXXHWEKE-UHFFFAOYSA-N
MW400.89 g/mol
LogP6.02
Rot. Bonds3

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

2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (PubChem CID 11304151) has the molecular formula C22H13ClN4S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
PubChem CID11304151
Molecular FormulaC22H13ClN4S
Molecular Weight400.89 g/mol
Exact Mass400.05
IUPAC Name2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccsc5)cc4c32)cc1
InChIInChI=1S/C22H13ClN4S/c23-19-10-20-18(9-17(19)15-6-8-28-12-15)22-21(11-25-20)26-13-27(22)16-3-1-14(2-4-16)5-7-24/h1-4,6,8-13H,5H2
InChIKeyOGTCPSIXXHWEKE-UHFFFAOYSA-N
XLogP6.02
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(5-chlorothiophen-2-yl)-N-(2,6-dimethylphenyl)imidazo[1,2-a]pyrimidin-3-amine
CID 15990315
2-[4-(8-Thiophen-3-ylimidazo[4,5-c][1,7]naphthyridin-1-yl)phenyl]acetonitrile
CID 134148617
2-(4-Chlorophenyl)-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline
CID 53299499
1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-4-thiophen-2-ylimidazol-2-amine
CID 118716249
2-[4-(8-Thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 134141902
6-(6-Thiophen-2-ylimidazo[1,2-a]pyrazin-3-yl)quinoline
CID 155544174
6-(6-Thiophen-3-ylimidazo[1,2-a]pyrazin-3-yl)quinoline
CID 155568714
3-(4-chlorophenyl)-1-[(E)-2-(2-thienyl)vinyl]pyrazino[1,2-a]benzimidazole
CID 5471219
4-[1-[(5-Chloro-2-thienyl)methyl]indol-3-yl]pyrimidin-2-amine
CID 76325753
7-chloro-N-[2-[5-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl]quinolin-4-amine
CID 171356472
N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 177371820

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile (CID 11304151) is 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is N#CCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccsc5)cc4c32)cc1.
What is the InChIKey of 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
The InChIKey is OGTCPSIXXHWEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN4S/c23-19-10-20-18(9-17(19)15-6-8-28-12-15)22-21(11-25-20)26-13-27(22)16-3-1-14(2-4-16)5-7-24/h1-4,6,8-13H,5H2.
What are the key properties of 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile?
2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile has a molecular weight of 400.89 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 11304151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).