2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

C25H25N3O5S — CID 18579243

About 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 18579243) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 18579243
• Molecular Formula: C25H25N3O5S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.15
• IUPAC Name: 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1OC
• InChI: InChI=1S/C25H25N3O5S/c1-31-19-12-11-15(13-20(19)32-2)26-21(29)14-34-25-27-22-17-9-5-6-10-18(17)33-23(22)24(30)28(25)16-7-3-4-8-16/h5-6,9-13,16H,3-4,7-8,14H2,1-2H3,(H,26,29)
• InChIKey: WZRHCKLZRLURRD-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 18579243) is 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C2CCCC2)cc1OC.

What is the InChIKey of 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is WZRHCKLZRLURRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-31-19-12-11-15(13-20(19)32-2)26-21(29)14-34-25-27-22-17-9-5-6-10-18(17)33-23(22)24(30)28(25)16-7-3-4-8-16/h5-6,9-13,16H,3-4,7-8,14H2,1-2H3,(H,26,29).

What are the key properties of 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?

2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 479.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 18579243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).