2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C17H23N3O5S — CID 55351337

About 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55351337) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 55351337
• Molecular Formula: C17H23N3O5S
• Molecular Weight: 381.45 g/mol
• Exact Mass: 381.14
• IUPAC Name: 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)c1sc2nc(CN3CCCC(O)C3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C17H23N3O5S/c1-10-13-15(22)18-12(9-20-5-3-4-11(21)8-20)19-16(13)26-14(10)17(23)25-7-6-24-2/h11,21H,3-9H2,1-2H3,(H,18,19,22)
• InChIKey: WNEDZFVCUYRTCF-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.45
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 55351337) is 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2nc(CN3CCCC(O)C3)[nH]c(=O)c2c1C.

What is the InChIKey of 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is WNEDZFVCUYRTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-10-13-15(22)18-12(9-20-5-3-4-11(21)8-20)19-16(13)26-14(10)17(23)25-7-6-24-2/h11,21H,3-9H2,1-2H3,(H,18,19,22).

What are the key properties of 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55351337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).