3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione

C24H21N4O5S+ — CID 75271422

About 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione

3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione (PubChem CID 75271422) has the molecular formula C24H21N4O5S+ and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione
• PubChem CID: 75271422
• Molecular Formula: C24H21N4O5S+
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.12
• IUPAC Name: 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione
• SMILES: CCOc1ccc(N2C(=O)C3SC=CC3=[N+](Cc3nc(-c4ccccc4OC)no3)C2=O)cc1
• InChI: InChI=1S/C24H21N4O5S/c1-3-32-16-10-8-15(9-11-16)28-23(29)21-18(12-13-34-21)27(24(28)30)14-20-25-22(26-33-20)17-6-4-5-7-19(17)31-2/h4-13,21H,3,14H2,1-2H3/q+1
• InChIKey: RVXIWVIUUSVSIL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 97.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione?

The IUPAC name of 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione (CID 75271422) is 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione.

What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione?

The canonical SMILES for 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione is CCOc1ccc(N2C(=O)C3SC=CC3=[N+](Cc3nc(-c4ccccc4OC)no3)C2=O)cc1.

What is the InChIKey of 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione?

The InChIKey is RVXIWVIUUSVSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N4O5S/c1-3-32-16-10-8-15(9-11-16)28-23(29)21-18(12-13-34-21)27(24(28)30)14-20-25-22(26-33-20)17-6-4-5-7-19(17)31-2/h4-13,21H,3,14H2,1-2H3/q+1.

What are the key properties of 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione?

3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 477.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxyphenyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 75271422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).