2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide

C20H21N5O3S — CID 167974459

About 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide

2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 167974459) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
• PubChem CID: 167974459
• Molecular Formula: C20H21N5O3S
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.14
• IUPAC Name: 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
• SMILES: NC(=O)C(=O)N1CCCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1
• InChI: InChI=1S/C20H21N5O3S/c21-17(26)20(28)25-8-4-7-24(9-10-25)11-15-22-18(27)16-14(12-29-19(16)23-15)13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H2,21,26)(H,22,23,27)
• InChIKey: CIYRYBLPWJVGFE-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?

The IUPAC name of 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide (CID 167974459) is 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide.

What is the SMILES notation for 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?

The canonical SMILES for 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide is NC(=O)C(=O)N1CCCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1.

What is the InChIKey of 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?

The InChIKey is CIYRYBLPWJVGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c21-17(26)20(28)25-8-4-7-24(9-10-25)11-15-22-18(27)16-14(12-29-19(16)23-15)13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H2,21,26)(H,22,23,27).

What are the key properties of 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?

2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 411.49 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 167974459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).