[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate

C20H16N2O3S2 — CID 9380882

About [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate

[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate (PubChem CID 9380882) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate.

Molecular Properties

• Compound Name: [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
• PubChem CID: 9380882
• Molecular Formula: C20H16N2O3S2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.06
• IUPAC Name: [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
• SMILES: Cc1ccc(-c2c(C)sc3nc(COC(=O)c4ccsc4)[nH]c(=O)c23)cc1
• InChI: InChI=1S/C20H16N2O3S2/c1-11-3-5-13(6-4-11)16-12(2)27-19-17(16)18(23)21-15(22-19)9-25-20(24)14-7-8-26-10-14/h3-8,10H,9H2,1-2H3,(H,21,22,23)
• InChIKey: LXTNKWXEOFOXSJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate?

The IUPAC name of [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate (CID 9380882) is [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate.

What is the SMILES notation for [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate?

The canonical SMILES for [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate is Cc1ccc(-c2c(C)sc3nc(COC(=O)c4ccsc4)[nH]c(=O)c23)cc1.

What is the InChIKey of [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate?

The InChIKey is LXTNKWXEOFOXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-11-3-5-13(6-4-11)16-12(2)27-19-17(16)18(23)21-15(22-19)9-25-20(24)14-7-8-26-10-14/h3-8,10H,9H2,1-2H3,(H,21,22,23).

What are the key properties of [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate?

[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate is sourced from PubChem (CID 9380882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).