2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C20H20N2O5S — CID 8602244

About 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 8602244) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 8602244
• Molecular Formula: C20H20N2O5S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.11
• IUPAC Name: 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCCOc1cc(/C=C/c2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)ccc1OC
• InChI: InChI=1S/C20H20N2O5S/c1-4-9-27-14-10-12(5-7-13(14)26-3)6-8-15-21-18(23)16-11(2)17(20(24)25)28-19(16)22-15/h5-8,10H,4,9H2,1-3H3,(H,24,25)(H,21,22,23)/b8-6+
• InChIKey: QVRZLZRTZMNCMW-SOFGYWHQSA-N
• XLogP: 3.96
• TPSA: 101.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 8602244) is 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is CCCOc1cc(/C=C/c2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)ccc1OC.

What is the InChIKey of 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is QVRZLZRTZMNCMW-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-4-9-27-14-10-12(5-7-13(14)26-3)6-8-15-21-18(23)16-11(2)17(20(24)25)28-19(16)22-15/h5-8,10H,4,9H2,1-3H3,(H,24,25)(H,21,22,23)/b8-6+.

What are the key properties of 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?

2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 8602244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).