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

C20H14N4O2S3 — CID 24898058

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

3-methyl-1-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (PubChem CID 24898058) has the molecular formula C20H14N4O2S3 and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-methyl-1-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-methyl-1-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
• PubChem CID: 24898058
• Molecular Formula: C20H14N4O2S3
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.03
• IUPAC Name: 3-methyl-1-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
• SMILES: CC1=CC(=O)N(Nc2nc(-c3ccc(C)s3)nc3scc(-c4cccs4)c23)C1=O
• InChI: InChI=1S/C20H14N4O2S3/c1-10-8-15(25)24(20(10)26)23-18-16-12(13-4-3-7-27-13)9-28-19(16)22-17(21-18)14-6-5-11(2)29-14/h3-9H,1-2H3,(H,21,22,23)
• InChIKey: MJFOUANUNCRXIH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	5.10
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-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

The IUPAC name of 3-methyl-1-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (CID 24898058) is 3-methyl-1-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione.

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

The canonical SMILES for 3-methyl-1-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3ccc(C)s3)nc3scc(-c4cccs4)c23)C1=O.

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

The InChIKey is MJFOUANUNCRXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S3/c1-10-8-15(25)24(20(10)26)23-18-16-12(13-4-3-7-27-13)9-28-19(16)22-17(21-18)14-6-5-11(2)29-14/h3-9H,1-2H3,(H,21,22,23).

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

3-methyl-1-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione has a molecular weight of 438.56 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is sourced from PubChem (CID 24898058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).