[5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine

C15H19AtN4O2S — CID 11756738

About [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine

[5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine (PubChem CID 11756738) has the molecular formula C15H19AtN4O2S and a molecular weight of 529.41 g/mol. Its IUPAC name is [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine.

Molecular Properties

• Compound Name: [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine
• PubChem CID: 11756738
• Molecular Formula: C15H19AtN4O2S
• Molecular Weight: 529.41 g/mol
• Exact Mass: 529.11
• IUPAC Name: [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine
• SMILES: O=C1NC2CSC(CCCCNC(=O)c3cncc([At])c3)C2N1
• InChI: InChI=1S/C15H19AtN4O2S/c16-10-5-9(6-17-7-10)14(21)18-4-2-1-3-12-13-11(8-23-12)19-15(22)20-13/h5-7,11-13H,1-4,8H2,(H,18,21)(H2,19,20,22)
• InChIKey: HRFZQQKWSLAMSR-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine?

The IUPAC name of [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine (CID 11756738) is [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine.

What is the SMILES notation for [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine?

The canonical SMILES for [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine is O=C1NC2CSC(CCCCNC(=O)c3cncc([At])c3)C2N1.

What is the InChIKey of [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine?

The InChIKey is HRFZQQKWSLAMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19AtN4O2S/c16-10-5-9(6-17-7-10)14(21)18-4-2-1-3-12-13-11(8-23-12)19-15(22)20-13/h5-7,11-13H,1-4,8H2,(H,18,21)(H2,19,20,22).

What are the key properties of [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine?

[5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine has a molecular weight of 529.41 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylcarbamoyl]-3-pyridinyl]astatine is sourced from PubChem (CID 11756738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).