1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone

C19H16N4OS — CID 56908537

About 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 56908537) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 56908537
• Molecular Formula: C19H16N4OS
• Molecular Weight: 348.43 g/mol
• Exact Mass: 348.10
• IUPAC Name: 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)s1
• InChI: InChI=1S/C19H16N4OS/c1-12(24)16-4-5-17(25-16)15-9-18(23-19-14(15)6-8-21-19)22-11-13-3-2-7-20-10-13/h2-10H,11H2,1H3,(H2,21,22,23)
• InChIKey: CATWGJUDQHTWSY-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.43
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (CID 56908537) is 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)s1.

What is the InChIKey of 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is CATWGJUDQHTWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-12(24)16-4-5-17(25-16)15-9-18(23-19-14(15)6-8-21-19)22-11-13-3-2-7-20-10-13/h2-10H,11H2,1H3,(H2,21,22,23).

What are the key properties of 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 348.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 56908537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).