3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile

C21H12BrClN4OS — CID 51347839

IUPAC3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br
InChIInChI=1S/C21H12BrClN4OS/c22-14-7-2-1-6-12(14)15-13(9-24)20(26)27-21-16(15)17(25)19(29-21)18(28)10-4-3-5-11(23)8-10/h1-8H,25H2,(H2,26,27)
InChIKeyJQGHYQLEGOHXLL-UHFFFAOYSA-N
MW483.78 g/mol
LogP5.65
Rot. Bonds3

About 3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 51347839) has the molecular formula C21H12BrClN4OS and a molecular weight of 483.78 g/mol. Its IUPAC name is 3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID51347839
Molecular FormulaC21H12BrClN4OS
Molecular Weight483.78 g/mol
Exact Mass481.96
IUPAC Name3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br
InChIInChI=1S/C21H12BrClN4OS/c22-14-7-2-1-6-12(14)15-13(9-24)20(26)27-21-16(15)17(25)19(29-21)18(28)10-4-3-5-11(23)8-10/h1-8H,25H2,(H2,26,27)
InChIKeyJQGHYQLEGOHXLL-UHFFFAOYSA-N
XLogP5.65
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile 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 3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 51347839) is 3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br.
What is the InChIKey of 3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is JQGHYQLEGOHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrClN4OS/c22-14-7-2-1-6-12(14)15-13(9-24)20(26)27-21-16(15)17(25)19(29-21)18(28)10-4-3-5-11(23)8-10/h1-8H,25H2,(H2,26,27).
What are the key properties of 3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 483.78 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-4-(2-bromophenyl)-2-(3-chlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 51347839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).