N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide

C27H23N3O4S — CID 22428267

About N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide

N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide (PubChem CID 22428267) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide
• PubChem CID: 22428267
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide
• SMILES: Cc1ccc(Cn2c(=O)n(-c3ccc(CC(=O)NCc4ccco4)cc3)c(=O)c3sccc32)cc1
• InChI: InChI=1S/C27H23N3O4S/c1-18-4-6-20(7-5-18)17-29-23-12-14-35-25(23)26(32)30(27(29)33)21-10-8-19(9-11-21)15-24(31)28-16-22-3-2-13-34-22/h2-14H,15-17H2,1H3,(H,28,31)
• InChIKey: WJXWFNCMHFPKIH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 86.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide (CID 22428267) is N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide is Cc1ccc(Cn2c(=O)n(-c3ccc(CC(=O)NCc4ccco4)cc3)c(=O)c3sccc32)cc1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide?

The InChIKey is WJXWFNCMHFPKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-18-4-6-20(7-5-18)17-29-23-12-14-35-25(23)26(32)30(27(29)33)21-10-8-19(9-11-21)15-24(31)28-16-22-3-2-13-34-22/h2-14H,15-17H2,1H3,(H,28,31).

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

N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 22428267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).