2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide

C25H23ClN4O2S — CID 27928409

About 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide

2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 27928409) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
• PubChem CID: 27928409
• Molecular Formula: C25H23ClN4O2S
• Molecular Weight: 479.01 g/mol
• Exact Mass: 478.12
• IUPAC Name: 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
• SMILES: Cc1cc(N2CCCC2)ccc1NC(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O
• InChI: InChI=1S/C25H23ClN4O2S/c1-16-12-19(29-10-2-3-11-29)8-9-21(16)28-22(31)13-30-15-27-24-23(25(30)32)20(14-33-24)17-4-6-18(26)7-5-17/h4-9,12,14-15H,2-3,10-11,13H2,1H3,(H,28,31)
• InChIKey: OPIIAPXZEJECIS-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.01
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?

The IUPAC name of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide (CID 27928409) is 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide.

What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?

The canonical SMILES for 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide is Cc1cc(N2CCCC2)ccc1NC(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O.

What is the InChIKey of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?

The InChIKey is OPIIAPXZEJECIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-16-12-19(29-10-2-3-11-29)8-9-21(16)28-22(31)13-30-15-27-24-23(25(30)32)20(14-33-24)17-4-6-18(26)7-5-17/h4-9,12,14-15H,2-3,10-11,13H2,1H3,(H,28,31).

What are the key properties of 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?

2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 479.01 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 27928409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).