3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile

C23H19N5OS — CID 23887462

IUPAC3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCC(C)c1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccn4)c(N)c23)cc1
InChIInChI=1S/C23H19N5OS/c1-12(2)13-6-8-14(9-7-13)17-15(11-24)22(26)28-23-18(17)19(25)21(30-23)20(29)16-5-3-4-10-27-16/h3-10,12H,25H2,1-2H3,(H2,26,28)
InChIKeyDTHACKZGYWXCGU-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.75
Rot. Bonds4

About 3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 23887462) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID23887462
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCC(C)c1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccn4)c(N)c23)cc1
InChIInChI=1S/C23H19N5OS/c1-12(2)13-6-8-14(9-7-13)17-15(11-24)22(26)28-23-18(17)19(25)21(30-23)20(29)16-5-3-4-10-27-16/h3-10,12H,25H2,1-2H3,(H2,26,28)
InChIKeyDTHACKZGYWXCGU-UHFFFAOYSA-N
XLogP4.75
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)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-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 23887462) is 3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile is CC(C)c1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccn4)c(N)c23)cc1.
What is the InChIKey of 3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is DTHACKZGYWXCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-12(2)13-6-8-14(9-7-13)17-15(11-24)22(26)28-23-18(17)19(25)21(30-23)20(29)16-5-3-4-10-27-16/h3-10,12H,25H2,1-2H3,(H2,26,28).
What are the key properties of 3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 413.51 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-4-(4-propan-2-ylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 23887462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).