2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide

C22H17BrN4O4S — CID 23409566

About 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide

2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 23409566) has the molecular formula C22H17BrN4O4S and a molecular weight of 513.37 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 23409566
• Molecular Formula: C22H17BrN4O4S
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.02
• IUPAC Name: 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide
• SMILES: CCc1sc2ncn(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c(=O)c2c1-c1ccc(Br)cc1
• InChI: InChI=1S/C22H17BrN4O4S/c1-2-17-19(13-3-5-14(23)6-4-13)20-21(32-17)24-12-26(22(20)29)11-18(28)25-15-7-9-16(10-8-15)27(30)31/h3-10,12H,2,11H2,1H3,(H,25,28)
• InChIKey: QUBMSSYKDRRPKX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 107.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide (CID 23409566) is 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide is CCc1sc2ncn(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c(=O)c2c1-c1ccc(Br)cc1.

What is the InChIKey of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide?

The InChIKey is QUBMSSYKDRRPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O4S/c1-2-17-19(13-3-5-14(23)6-4-13)20-21(32-17)24-12-26(22(20)29)11-18(28)25-15-7-9-16(10-8-15)27(30)31/h3-10,12H,2,11H2,1H3,(H,25,28).

What are the key properties of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide?

2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 513.37 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 23409566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).