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

C46H38Cl2N8S2 — CID 157388209

IUPAC2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
SMILESCc1nc2cnc3ccc(-c4cccs4)cc3c2n1-c1ccc(CCN)cc1Cl.Cc1nc2cnc3ccc(-c4cccs4)cc3c2n1-c1ccc(CCN)cc1Cl
InChIInChI=1S/2C23H19ClN4S/c2*1-14-27-20-13-26-19-6-5-16(22-3-2-10-29-22)12-17(19)23(20)28(14)21-7-4-15(8-9-25)11-18(21)24/h2*2-7,10-13H,8-9,25H2,1H3
InChIKeyBLRLLXSHWMEGLH-UHFFFAOYSA-N
MW837.91 g/mol
LogP11.53
Rot. Bonds8

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

2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine (PubChem CID 157388209) has the molecular formula C46H38Cl2N8S2 and a molecular weight of 837.91 g/mol. Its IUPAC name is 2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
PubChem CID157388209
Molecular FormulaC46H38Cl2N8S2
Molecular Weight837.91 g/mol
Exact Mass836.20
IUPAC Name2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
SMILESCc1nc2cnc3ccc(-c4cccs4)cc3c2n1-c1ccc(CCN)cc1Cl.Cc1nc2cnc3ccc(-c4cccs4)cc3c2n1-c1ccc(CCN)cc1Cl
InChIInChI=1S/2C23H19ClN4S/c2*1-14-27-20-13-26-19-6-5-16(22-3-2-10-29-22)12-17(19)23(20)28(14)21-7-4-15(8-9-25)11-18(21)24/h2*2-7,10-13H,8-9,25H2,1H3
InChIKeyBLRLLXSHWMEGLH-UHFFFAOYSA-N
XLogP11.53
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.91
LogP ≤ 511.53
H-Bond Donors ≤ 52
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-[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
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
2,3-Bis[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69319131
2,3-Bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69321421
8-Chloro-6-fluoro-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-4-thiophen-2-ylquinazoline
CID 71544618
1-Benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine
CID 10165020

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine?
The IUPAC name of 2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine (CID 157388209) is 2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine is Cc1nc2cnc3ccc(-c4cccs4)cc3c2n1-c1ccc(CCN)cc1Cl.Cc1nc2cnc3ccc(-c4cccs4)cc3c2n1-c1ccc(CCN)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine?
The InChIKey is BLRLLXSHWMEGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H19ClN4S/c2*1-14-27-20-13-26-19-6-5-16(22-3-2-10-29-22)12-17(19)23(20)28(14)21-7-4-15(8-9-25)11-18(21)24/h2*2-7,10-13H,8-9,25H2,1H3.
What are the key properties of 2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine?
2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine has a molecular weight of 837.91 g/mol, XLogP of 11.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 157388209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).