1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione

C17H21N3O3S2 — CID 134021394

About 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione

1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione (PubChem CID 134021394) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
• PubChem CID: 134021394
• Molecular Formula: C17H21N3O3S2
• Molecular Weight: 379.51 g/mol
• Exact Mass: 379.10
• IUPAC Name: 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
• SMILES: Cc1sc2nc(SCCN3C(=O)CCC3=O)n(C(C)C)c(=O)c2c1C
• InChI: InChI=1S/C17H21N3O3S2/c1-9(2)20-16(23)14-10(3)11(4)25-15(14)18-17(20)24-8-7-19-12(21)5-6-13(19)22/h9H,5-8H2,1-4H3
• InChIKey: UHWNFDTWFLGYGL-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 72.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.51
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione (CID 134021394) is 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione is Cc1sc2nc(SCCN3C(=O)CCC3=O)n(C(C)C)c(=O)c2c1C.

What is the InChIKey of 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione?

The InChIKey is UHWNFDTWFLGYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-9(2)20-16(23)14-10(3)11(4)25-15(14)18-17(20)24-8-7-19-12(21)5-6-13(19)22/h9H,5-8H2,1-4H3.

What are the key properties of 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione?

1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione has a molecular weight of 379.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134021394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).