3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione

C31H27N5O3S2 — CID 69404535

About 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione

3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione (PubChem CID 69404535) has the molecular formula C31H27N5O3S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
• PubChem CID: 69404535
• Molecular Formula: C31H27N5O3S2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.16
• IUPAC Name: 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
• SMILES: CC1=C(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCNCc5ccccc5)cc4)c(C)c23)C(=O)NC1=O
• InChI: InChI=1S/C31H27N5O3S2/c1-18-24-28(33-25-19(2)29(37)36-30(25)38)34-27(23-9-6-16-40-23)35-31(24)41-26(18)21-10-12-22(13-11-21)39-15-14-32-17-20-7-4-3-5-8-20/h3-13,16,32H,14-15,17H2,1-2H3,(H2,33,34,35,36,37,38)
• InChIKey: UTXORXOWULARBJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?

The IUPAC name of 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione (CID 69404535) is 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione.

What is the SMILES notation for 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?

The canonical SMILES for 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione is CC1=C(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCNCc5ccccc5)cc4)c(C)c23)C(=O)NC1=O.

What is the InChIKey of 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?

The InChIKey is UTXORXOWULARBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3S2/c1-18-24-28(33-25-19(2)29(37)36-30(25)38)34-27(23-9-6-16-40-23)35-31(24)41-26(18)21-10-12-22(13-11-21)39-15-14-32-17-20-7-4-3-5-8-20/h3-13,16,32H,14-15,17H2,1-2H3,(H2,33,34,35,36,37,38).

What are the key properties of 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?

3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione has a molecular weight of 581.72 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 69404535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).