5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile

C21H12BrN5S — CID 3111149

IUPAC5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile
SMILESN#Cc1c(N)nc2c(C#N)c(Nc3ccccc3)sc2c1-c1ccc(Br)cc1
InChIInChI=1S/C21H12BrN5S/c22-13-8-6-12(7-9-13)17-15(10-23)20(25)27-18-16(11-24)21(28-19(17)18)26-14-4-2-1-3-5-14/h1-9,26H,(H2,25,27)
InChIKeyQFUTXJXIJKYUDU-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.79
Rot. Bonds3

About 5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile

5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile (PubChem CID 3111149) has the molecular formula C21H12BrN5S and a molecular weight of 446.33 g/mol. Its IUPAC name is 5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile.

Molecular Properties

Compound Name5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile
PubChem CID3111149
Molecular FormulaC21H12BrN5S
Molecular Weight446.33 g/mol
Exact Mass445.00
IUPAC Name5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile
SMILESN#Cc1c(N)nc2c(C#N)c(Nc3ccccc3)sc2c1-c1ccc(Br)cc1
InChIInChI=1S/C21H12BrN5S/c22-13-8-6-12(7-9-13)17-15(10-23)20(25)27-18-16(11-24)21(28-19(17)18)26-14-4-2-1-3-5-14/h1-9,26H,(H2,25,27)
InChIKeyQFUTXJXIJKYUDU-UHFFFAOYSA-N
XLogP5.79
TPSA98.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile?
The IUPAC name of 5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile (CID 3111149) is 5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile.
What is the SMILES notation for 5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile?
The canonical SMILES for 5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile is N#Cc1c(N)nc2c(C#N)c(Nc3ccccc3)sc2c1-c1ccc(Br)cc1.
What is the InChIKey of 5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile?
The InChIKey is QFUTXJXIJKYUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN5S/c22-13-8-6-12(7-9-13)17-15(10-23)20(25)27-18-16(11-24)21(28-19(17)18)26-14-4-2-1-3-5-14/h1-9,26H,(H2,25,27).
What are the key properties of 5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile?
5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile has a molecular weight of 446.33 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile is sourced from PubChem (CID 3111149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).