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

C27H27N5O3S2 — CID 69403047

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

3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione (PubChem CID 69403047) has the molecular formula C27H27N5O3S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
• PubChem CID: 69403047
• Molecular Formula: C27H27N5O3S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.16
• IUPAC Name: 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
• SMILES: CCc1c(-c2ccc(OCCN(C)C)cc2)sc2nc(-c3cccs3)nc(NC3=C(C)C(=O)NC3=O)c12
• InChI: InChI=1S/C27H27N5O3S2/c1-5-18-20-24(28-21-15(2)25(33)31-26(21)34)29-23(19-7-6-14-36-19)30-27(20)37-22(18)16-8-10-17(11-9-16)35-13-12-32(3)4/h6-11,14H,5,12-13H2,1-4H3,(H2,28,29,30,31,33,34)
• InChIKey: GYPRCKAGSJBYCG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione (CID 69403047) is 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-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-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?

The canonical SMILES for 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione is CCc1c(-c2ccc(OCCN(C)C)cc2)sc2nc(-c3cccs3)nc(NC3=C(C)C(=O)NC3=O)c12.

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

The InChIKey is GYPRCKAGSJBYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S2/c1-5-18-20-24(28-21-15(2)25(33)31-26(21)34)29-23(19-7-6-14-36-19)30-27(20)37-22(18)16-8-10-17(11-9-16)35-13-12-32(3)4/h6-11,14H,5,12-13H2,1-4H3,(H2,28,29,30,31,33,34).

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

3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione has a molecular weight of 533.68 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 69403047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).