3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid

C22H24N4O2S — CID 22278563

About 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid

3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 22278563) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid
• PubChem CID: 22278563
• Molecular Formula: C22H24N4O2S
• Molecular Weight: 408.53 g/mol
• Exact Mass: 408.16
• IUPAC Name: 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid
• SMILES: Cc1ccc(/C=C/c2cc(N3CCC(N)CC3)nc3sc(C(=O)O)c(N)c23)cc1
• InChI: InChI=1S/C22H24N4O2S/c1-13-2-4-14(5-3-13)6-7-15-12-17(26-10-8-16(23)9-11-26)25-21-18(15)19(24)20(29-21)22(27)28/h2-7,12,16H,8-11,23-24H2,1H3,(H,27,28)/b7-6+
• InChIKey: DELXNPPQNQXXRO-VOTSOKGWSA-N
• XLogP: 3.98
• TPSA: 105.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.53
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid?

The IUPAC name of 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid (CID 22278563) is 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid?

The canonical SMILES for 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid is Cc1ccc(/C=C/c2cc(N3CCC(N)CC3)nc3sc(C(=O)O)c(N)c23)cc1.

What is the InChIKey of 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid?

The InChIKey is DELXNPPQNQXXRO-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-13-2-4-14(5-3-13)6-7-15-12-17(26-10-8-16(23)9-11-26)25-21-18(15)19(24)20(29-21)22(27)28/h2-7,12,16H,8-11,23-24H2,1H3,(H,27,28)/b7-6+.

What are the key properties of 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid?

3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 408.53 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 22278563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).