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

C46H28Cl2N8S2 — CID 69158156

IUPAC2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
SMILESCc1nc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(C(C#N)C(C#N)c2ccc(-n3c(C)nc4cnc5ccc(-c6ccsc6)cc5c43)c(Cl)c2)cc1Cl
InChIInChI=1S/C46H28Cl2N8S2/c1-25-53-41-21-51-39-7-3-27(31-11-13-57-23-31)15-33(39)45(41)55(25)43-9-5-29(17-37(43)47)35(19-49)36(20-50)30-6-10-44(38(48)18-30)56-26(2)54-42-22-52-40-8-4-28(16-34(40)46(42)56)32-12-14-58-24-32/h3-18,21-24,35-36H,1-2H3
InChIKeyGZIQYWHJOVPIGA-UHFFFAOYSA-N
MW827.83 g/mol
LogP12.76
Rot. Bonds7

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

2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile (PubChem CID 69158156) has the molecular formula C46H28Cl2N8S2 and a molecular weight of 827.83 g/mol. Its IUPAC name is 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile.

Molecular Properties

Compound Name2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
PubChem CID69158156
Molecular FormulaC46H28Cl2N8S2
Molecular Weight827.83 g/mol
Exact Mass826.13
IUPAC Name2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
SMILESCc1nc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(C(C#N)C(C#N)c2ccc(-n3c(C)nc4cnc5ccc(-c6ccsc6)cc5c43)c(Cl)c2)cc1Cl
InChIInChI=1S/C46H28Cl2N8S2/c1-25-53-41-21-51-39-7-3-27(31-11-13-57-23-31)15-33(39)45(41)55(25)43-9-5-29(17-37(43)47)35(19-49)36(20-50)30-6-10-44(38(48)18-30)56-26(2)54-42-22-52-40-8-4-28(16-34(40)46(42)56)32-12-14-58-24-32/h3-18,21-24,35-36H,1-2H3
InChIKeyGZIQYWHJOVPIGA-UHFFFAOYSA-N
XLogP12.76
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.83
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The IUPAC name of 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile (CID 69158156) is 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile.
What is the SMILES notation for 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The canonical SMILES for 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile is Cc1nc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(C(C#N)C(C#N)c2ccc(-n3c(C)nc4cnc5ccc(-c6ccsc6)cc5c43)c(Cl)c2)cc1Cl.
What is the InChIKey of 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The InChIKey is GZIQYWHJOVPIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28Cl2N8S2/c1-25-53-41-21-51-39-7-3-27(31-11-13-57-23-31)15-33(39)45(41)55(25)43-9-5-29(17-37(43)47)35(19-49)36(20-50)30-6-10-44(38(48)18-30)56-26(2)54-42-22-52-40-8-4-28(16-34(40)46(42)56)32-12-14-58-24-32/h3-18,21-24,35-36H,1-2H3.
What are the key properties of 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile has a molecular weight of 827.83 g/mol, XLogP of 12.76, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile is sourced from PubChem (CID 69158156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).