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

C25H23N4O5S+ — CID 75271398

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

1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione (PubChem CID 75271398) has the molecular formula C25H23N4O5S+ and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

• Compound Name: 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione
• PubChem CID: 75271398
• Molecular Formula: C25H23N4O5S+
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.14
• IUPAC Name: 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione
• SMILES: CCOc1cccc(-c2noc(C[N+]3=C4C=CSC4C(=O)N(Cc4cccc(OC)c4)C3=O)n2)c1
• InChI: InChI=1S/C25H23N4O5S/c1-3-33-19-9-5-7-17(13-19)23-26-21(34-27-23)15-28-20-10-11-35-22(20)24(30)29(25(28)31)14-16-6-4-8-18(12-16)32-2/h4-13,22H,3,14-15H2,1-2H3/q+1
• InChIKey: GJMCJMUEXCRSCO-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 97.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
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 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione?

The IUPAC name of 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione (CID 75271398) is 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione.

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

The canonical SMILES for 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione is CCOc1cccc(-c2noc(C[N+]3=C4C=CSC4C(=O)N(Cc4cccc(OC)c4)C3=O)n2)c1.

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

The InChIKey is GJMCJMUEXCRSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N4O5S/c1-3-33-19-9-5-7-17(13-19)23-26-21(34-27-23)15-28-20-10-11-35-22(20)24(30)29(25(28)31)14-16-6-4-8-18(12-16)32-2/h4-13,22H,3,14-15H2,1-2H3/q+1.

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

1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 491.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 75271398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).