2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H24N2O5S — CID 28889889

About 2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28889889) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 28889889
• Molecular Formula: C21H24N2O5S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.14
• IUPAC Name: 2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COc1ccc(Cc2nc3sc(C(=O)OCC(C)C)c(C)c3c(=O)[nH]2)cc1OC
• InChI: InChI=1S/C21H24N2O5S/c1-11(2)10-28-21(25)18-12(3)17-19(24)22-16(23-20(17)29-18)9-13-6-7-14(26-4)15(8-13)27-5/h6-8,11H,9-10H2,1-5H3,(H,22,23,24)
• InChIKey: PCJHGHRRVLKJLC-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 28889889) is 2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COc1ccc(Cc2nc3sc(C(=O)OCC(C)C)c(C)c3c(=O)[nH]2)cc1OC.

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

The InChIKey is PCJHGHRRVLKJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-11(2)10-28-21(25)18-12(3)17-19(24)22-16(23-20(17)29-18)9-13-6-7-14(26-4)15(8-13)27-5/h6-8,11H,9-10H2,1-5H3,(H,22,23,24).

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

2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28889889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).