3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide

C23H21N3O6S — CID 2134888

About 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide

3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 2134888) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 2134888
• Molecular Formula: C23H21N3O6S
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.12
• IUPAC Name: 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide
• SMILES: COc1ccc(C=O)cc1Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2sccc21
• InChI: InChI=1S/C23H21N3O6S/c1-31-19-5-4-15(14-27)11-16(19)13-26-18-7-10-33-21(18)22(29)25(23(26)30)8-6-20(28)24-12-17-3-2-9-32-17/h2-5,7,9-11,14H,6,8,12-13H2,1H3,(H,24,28)
• InChIKey: AOTKMWNFJKEROP-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 112.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide (CID 2134888) is 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide is COc1ccc(C=O)cc1Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2sccc21.

What is the InChIKey of 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide?

The InChIKey is AOTKMWNFJKEROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-31-19-5-4-15(14-27)11-16(19)13-26-18-7-10-33-21(18)22(29)25(23(26)30)8-6-20(28)24-12-17-3-2-9-32-17/h2-5,7,9-11,14H,6,8,12-13H2,1H3,(H,24,28).

What are the key properties of 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide?

3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 467.50 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 2134888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).