2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide

C21H22N4O3S — CID 42873721

About 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide

2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide (PubChem CID 42873721) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
• PubChem CID: 42873721
• Molecular Formula: C21H22N4O3S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.14
• IUPAC Name: 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
• SMILES: CCN1C(=O)NC(c2ccsc2)C2=C1CN(CC(=O)Nc1ccc(C)cc1)C2=O
• InChI: InChI=1S/C21H22N4O3S/c1-3-25-16-10-24(11-17(26)22-15-6-4-13(2)5-7-15)20(27)18(16)19(23-21(25)28)14-8-9-29-12-14/h4-9,12,19H,3,10-11H2,1-2H3,(H,22,26)(H,23,28)
• InChIKey: GEJNQDPIYFCCSG-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide (CID 42873721) is 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide is CCN1C(=O)NC(c2ccsc2)C2=C1CN(CC(=O)Nc1ccc(C)cc1)C2=O.

What is the InChIKey of 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide?

The InChIKey is GEJNQDPIYFCCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-25-16-10-24(11-17(26)22-15-6-4-13(2)5-7-15)20(27)18(16)19(23-21(25)28)14-8-9-29-12-14/h4-9,12,19H,3,10-11H2,1-2H3,(H,22,26)(H,23,28).

What are the key properties of 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide?

2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 42873721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).