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

C23H29N3O4S — CID 38118672

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

2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 38118672) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 38118672
• Molecular Formula: C23H29N3O4S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.19
• IUPAC Name: 2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)c1sc2nc(CN(C)Cc3ccc(C(C)C)cc3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C23H29N3O4S/c1-14(2)17-8-6-16(7-9-17)12-26(4)13-18-24-21(27)19-15(3)20(31-22(19)25-18)23(28)30-11-10-29-5/h6-9,14H,10-13H2,1-5H3,(H,24,25,27)
• InChIKey: NAIMDCZBBDIBMG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 38118672) is 2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2nc(CN(C)Cc3ccc(C(C)C)cc3)[nH]c(=O)c2c1C.

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

The InChIKey is NAIMDCZBBDIBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-14(2)17-8-6-16(7-9-17)12-26(4)13-18-24-21(27)19-15(3)20(31-22(19)25-18)23(28)30-11-10-29-5/h6-9,14H,10-13H2,1-5H3,(H,24,25,27).

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

2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 38118672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).