3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile

C21H21N5OS — CID 23744146

IUPAC3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)N3CCCCCC3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C21H21N5OS/c22-12-14-15(13-8-4-3-5-9-13)16-17(23)18(28-20(16)25-19(14)24)21(27)26-10-6-1-2-7-11-26/h3-5,8-9H,1-2,6-7,10-11,23H2,(H2,24,25)
InChIKeyDBPVUHXOHFONCC-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.02
Rot. Bonds2

About 3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 23744146) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID23744146
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)N3CCCCCC3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C21H21N5OS/c22-12-14-15(13-8-4-3-5-9-13)16-17(23)18(28-20(16)25-19(14)24)21(27)26-10-6-1-2-7-11-26/h3-5,8-9H,1-2,6-7,10-11,23H2,(H2,24,25)
InChIKeyDBPVUHXOHFONCC-UHFFFAOYSA-N
XLogP4.02
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[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-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile (CID 23744146) is 3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(N)nc2sc(C(=O)N3CCCCCC3)c(N)c2c1-c1ccccc1.
What is the InChIKey of 3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is DBPVUHXOHFONCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c22-12-14-15(13-8-4-3-5-9-13)16-17(23)18(28-20(16)25-19(14)24)21(27)26-10-6-1-2-7-11-26/h3-5,8-9H,1-2,6-7,10-11,23H2,(H2,24,25).
What are the key properties of 3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 391.50 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 23744146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).