5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid

C17H18N2O4S — CID 28895870

About 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid

5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid (PubChem CID 28895870) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
• PubChem CID: 28895870
• Molecular Formula: C17H18N2O4S
• Molecular Weight: 346.41 g/mol
• Exact Mass: 346.10
• IUPAC Name: 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
• SMILES: CCc1cc2c(=O)n(Cc3ccc(C(=O)O)o3)c(C(C)C)nc2s1
• InChI: InChI=1S/C17H18N2O4S/c1-4-11-7-12-15(24-11)18-14(9(2)3)19(16(12)20)8-10-5-6-13(23-10)17(21)22/h5-7,9H,4,8H2,1-3H3,(H,21,22)
• InChIKey: VPBAMUWFLGHISP-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.41
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid (CID 28895870) is 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid is CCc1cc2c(=O)n(Cc3ccc(C(=O)O)o3)c(C(C)C)nc2s1.

What is the InChIKey of 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid?

The InChIKey is VPBAMUWFLGHISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-4-11-7-12-15(24-11)18-14(9(2)3)19(16(12)20)8-10-5-6-13(23-10)17(21)22/h5-7,9H,4,8H2,1-3H3,(H,21,22).

What are the key properties of 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid?

5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-ethyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 28895870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).