2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide

C20H23N3O5S — CID 46922960

About 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide

2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 46922960) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 46922960
• Molecular Formula: C20H23N3O5S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.14
• IUPAC Name: 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)Cn1c(=O)n(Cc2cccc(OC)c2)c(=O)c2sccc21
• InChI: InChI=1S/C20H23N3O5S/c1-27-9-4-8-21-17(24)13-22-16-7-10-29-18(16)19(25)23(20(22)26)12-14-5-3-6-15(11-14)28-2/h3,5-7,10-11H,4,8-9,12-13H2,1-2H3,(H,21,24)
• InChIKey: IVAHMEZUVACTRB-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide (CID 46922960) is 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1c(=O)n(Cc2cccc(OC)c2)c(=O)c2sccc21.

What is the InChIKey of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide?

The InChIKey is IVAHMEZUVACTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-27-9-4-8-21-17(24)13-22-16-7-10-29-18(16)19(25)23(20(22)26)12-14-5-3-6-15(11-14)28-2/h3,5-7,10-11H,4,8-9,12-13H2,1-2H3,(H,21,24).

What are the key properties of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide?

2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 417.49 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 46922960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).