N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C23H20N4O4S — CID 50927279

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 50927279) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 50927279
• Molecular Formula: C23H20N4O4S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.12
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: Cc1cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(-c3ccccc3)c(=O)c2[nH]1
• InChI: InChI=1S/C23H20N4O4S/c1-14-11-17-21(24-14)22(29)27(16-5-3-2-4-6-16)23(26-17)32-13-20(28)25-15-7-8-18-19(12-15)31-10-9-30-18/h2-8,11-12,24H,9-10,13H2,1H3,(H,25,28)
• InChIKey: DPPQETMGBZOKRS-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 50927279) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(-c3ccccc3)c(=O)c2[nH]1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is DPPQETMGBZOKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-14-11-17-21(24-14)22(29)27(16-5-3-2-4-6-16)23(26-17)32-13-20(28)25-15-7-8-18-19(12-15)31-10-9-30-18/h2-8,11-12,24H,9-10,13H2,1H3,(H,25,28).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 448.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 50927279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).