3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione

C20H14N4O2S3 — CID 24898265

About 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione

3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (PubChem CID 24898265) has the molecular formula C20H14N4O2S3 and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
• PubChem CID: 24898265
• Molecular Formula: C20H14N4O2S3
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.03
• IUPAC Name: 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
• SMILES: CC1=CC(=O)N(Nc2nc(Cc3cccs3)nc3scc(-c4cccs4)c23)C1=O
• InChI: InChI=1S/C20H14N4O2S3/c1-11-8-16(25)24(20(11)26)23-18-17-13(14-5-3-7-28-14)10-29-19(17)22-15(21-18)9-12-4-2-6-27-12/h2-8,10H,9H2,1H3,(H,21,22,23)
• InChIKey: IQWKCEMPLPZHBM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

The IUPAC name of 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (CID 24898265) is 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione.

What is the SMILES notation for 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

The canonical SMILES for 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(Cc3cccs3)nc3scc(-c4cccs4)c23)C1=O.

What is the InChIKey of 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

The InChIKey is IQWKCEMPLPZHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S3/c1-11-8-16(25)24(20(11)26)23-18-17-13(14-5-3-7-28-14)10-29-19(17)22-15(21-18)9-12-4-2-6-27-12/h2-8,10H,9H2,1H3,(H,21,22,23).

What are the key properties of 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione has a molecular weight of 438.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is sourced from PubChem (CID 24898265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).