2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

C20H16N6O2S3 — CID 30659426

About 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide (PubChem CID 30659426) has the molecular formula C20H16N6O2S3 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
• PubChem CID: 30659426
• Molecular Formula: C20H16N6O2S3
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.05
• IUPAC Name: 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
• SMILES: O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)NCc1nnc2ccccn12
• InChI: InChI=1S/C20H16N6O2S3/c27-17(21-8-16-25-24-15-5-1-2-6-26(15)16)11-29-10-14-22-19(28)18-12(9-31-20(18)23-14)13-4-3-7-30-13/h1-7,9H,8,10-11H2,(H,21,27)(H,22,23,28)
• InChIKey: DDLPWKURIBPUTG-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide (CID 30659426) is 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide is O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)NCc1nnc2ccccn12.

What is the InChIKey of 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?

The InChIKey is DDLPWKURIBPUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S3/c27-17(21-8-16-25-24-15-5-1-2-6-26(15)16)11-29-10-14-22-19(28)18-12(9-31-20(18)23-14)13-4-3-7-30-13/h1-7,9H,8,10-11H2,(H,21,27)(H,22,23,28).

What are the key properties of 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide?

2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide has a molecular weight of 468.59 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 30659426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).