2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C18H16N2O5S — CID 68664528

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

2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 68664528) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 68664528
• Molecular Formula: C18H16N2O5S
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.08
• IUPAC Name: 2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCOC(=O)c1cccc(Cc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)c1
• InChI: InChI=1S/C18H16N2O5S/c1-3-25-18(24)11-6-4-5-10(7-11)8-12-19-15(21)13-9(2)14(17(22)23)26-16(13)20-12/h4-7H,3,8H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: DUBWNSQTDLZJNK-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 109.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.40
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 68664528) is 2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

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

The canonical SMILES for 2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is CCOC(=O)c1cccc(Cc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)c1.

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

The InChIKey is DUBWNSQTDLZJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-3-25-18(24)11-6-4-5-10(7-11)8-12-19-15(21)13-9(2)14(17(22)23)26-16(13)20-12/h4-7H,3,8H2,1-2H3,(H,22,23)(H,19,20,21).

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

2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 68664528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).