3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione

C28H27N5O4S2 — CID 24896953

About 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione

3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (PubChem CID 24896953) has the molecular formula C28H27N5O4S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
• PubChem CID: 24896953
• Molecular Formula: C28H27N5O4S2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.15
• IUPAC Name: 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
• SMILES: CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCN5CCOCC5)cc4)c(C)c23)C1=O
• InChI: InChI=1S/C28H27N5O4S2/c1-17-16-22(34)33(28(17)35)31-26-23-18(2)24(39-27(23)30-25(29-26)21-4-3-15-38-21)19-5-7-20(8-6-19)37-14-11-32-9-12-36-13-10-32/h3-8,15-16H,9-14H2,1-2H3,(H,29,30,31)
• InChIKey: QAYSEDRQRSAVOS-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

The IUPAC name of 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (CID 24896953) is 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione.

What is the SMILES notation for 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

The canonical SMILES for 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCN5CCOCC5)cc4)c(C)c23)C1=O.

What is the InChIKey of 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

The InChIKey is QAYSEDRQRSAVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S2/c1-17-16-22(34)33(28(17)35)31-26-23-18(2)24(39-27(23)30-25(29-26)21-4-3-15-38-21)19-5-7-20(8-6-19)37-14-11-32-9-12-36-13-10-32/h3-8,15-16H,9-14H2,1-2H3,(H,29,30,31).

What are the key properties of 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione has a molecular weight of 561.69 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[[5-methyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is sourced from PubChem (CID 24896953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).