2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C24H31N3O5S — CID 42839756

About 2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42839756) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 42839756
• Molecular Formula: C24H31N3O5S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.20
• IUPAC Name: 2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)c1sc2nc(CN(Cc3ccccc3)CC(O)C(C)C)[nH]c(=O)c2c1C
• InChI: InChI=1S/C24H31N3O5S/c1-15(2)18(28)13-27(12-17-8-6-5-7-9-17)14-19-25-22(29)20-16(3)21(33-23(20)26-19)24(30)32-11-10-31-4/h5-9,15,18,28H,10-14H2,1-4H3,(H,25,26,29)
• InChIKey: PUTSKKDHYYMDSP-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	3.12
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-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 42839756) is 2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2nc(CN(Cc3ccccc3)CC(O)C(C)C)[nH]c(=O)c2c1C.

What is the InChIKey of 2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is PUTSKKDHYYMDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-15(2)18(28)13-27(12-17-8-6-5-7-9-17)14-19-25-22(29)20-16(3)21(33-23(20)26-19)24(30)32-11-10-31-4/h5-9,15,18,28H,10-14H2,1-4H3,(H,25,26,29).

What are the key properties of 2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42839756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).