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

C46H28Cl2N8S2 — CID 69177690

IUPAC2,3-bis[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
SMILESCc1nc2cnc3ccc(-c4cccs4)cc3c2n1-c1ccc(C(C#N)C(C#N)c2ccc(-n3c(C)nc4cnc5ccc(-c6cccs6)cc5c43)c(Cl)c2)cc1Cl
InChIInChI=1S/C46H28Cl2N8S2/c1-25-53-39-23-51-37-11-7-29(43-5-3-15-57-43)17-31(37)45(39)55(25)41-13-9-27(19-35(41)47)33(21-49)34(22-50)28-10-14-42(36(48)20-28)56-26(2)54-40-24-52-38-12-8-30(18-32(38)46(40)56)44-6-4-16-58-44/h3-20,23-24,33-34H,1-2H3
InChIKeyIMWWKAZDEMIWRH-UHFFFAOYSA-N
MW827.83 g/mol
LogP12.76
Rot. Bonds7

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

2,3-bis[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile (PubChem CID 69177690) 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-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile.

Molecular Properties

Compound Name2,3-bis[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
PubChem CID69177690
Molecular FormulaC46H28Cl2N8S2
Molecular Weight827.83 g/mol
Exact Mass826.13
IUPAC Name2,3-bis[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
SMILESCc1nc2cnc3ccc(-c4cccs4)cc3c2n1-c1ccc(C(C#N)C(C#N)c2ccc(-n3c(C)nc4cnc5ccc(-c6cccs6)cc5c43)c(Cl)c2)cc1Cl
InChIInChI=1S/C46H28Cl2N8S2/c1-25-53-39-23-51-37-11-7-29(43-5-3-15-57-43)17-31(37)45(39)55(25)41-13-9-27(19-35(41)47)33(21-49)34(22-50)28-10-14-42(36(48)20-28)56-26(2)54-40-24-52-38-12-8-30(18-32(38)46(40)56)44-6-4-16-58-44/h3-20,23-24,33-34H,1-2H3
InChIKeyIMWWKAZDEMIWRH-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

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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-[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
2,3-Bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
CID 69324012

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The IUPAC name of 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile (CID 69177690) is 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-2-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-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The canonical SMILES for 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile is Cc1nc2cnc3ccc(-c4cccs4)cc3c2n1-c1ccc(C(C#N)C(C#N)c2ccc(-n3c(C)nc4cnc5ccc(-c6cccs6)cc5c43)c(Cl)c2)cc1Cl.
What is the InChIKey of 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The InChIKey is IMWWKAZDEMIWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28Cl2N8S2/c1-25-53-39-23-51-37-11-7-29(43-5-3-15-57-43)17-31(37)45(39)55(25)41-13-9-27(19-35(41)47)33(21-49)34(22-50)28-10-14-42(36(48)20-28)56-26(2)54-40-24-52-38-12-8-30(18-32(38)46(40)56)44-6-4-16-58-44/h3-20,23-24,33-34H,1-2H3.
What are the key properties of 2,3-bis[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
2,3-bis[3-chloro-4-(2-methyl-8-thiophen-2-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-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile is sourced from PubChem (CID 69177690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).