2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate

C32H30N4O4S — CID 121466894

About 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate

2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate (PubChem CID 121466894) has the molecular formula C32H30N4O4S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate
• PubChem CID: 121466894
• Molecular Formula: C32H30N4O4S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.20
• IUPAC Name: 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate
• SMILES: N#C/C(=C\c1ccc2ccc3cccc4ccc1c2c34)C(=O)OCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C32H30N4O4S/c33-17-23(16-22-11-10-21-9-8-19-4-3-5-20-12-13-24(22)29(21)28(19)20)31(38)40-15-14-34-27(37)7-2-1-6-26-30-25(18-41-26)35-32(39)36-30/h3-5,8-13,16,25-26,30H,1-2,6-7,14-15,18H2,(H,34,37)(H2,35,36,39)/b23-16+
• InChIKey: JWXSAYBWUPUOPJ-XQNSMLJCSA-N
• XLogP: 4.88
• TPSA: 120.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate?

The IUPAC name of 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate (CID 121466894) is 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate.

What is the SMILES notation for 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate?

The canonical SMILES for 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate is N#C/C(=C\c1ccc2ccc3cccc4ccc1c2c34)C(=O)OCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate?

The InChIKey is JWXSAYBWUPUOPJ-XQNSMLJCSA-N. The full InChI is InChI=1S/C32H30N4O4S/c33-17-23(16-22-11-10-21-9-8-19-4-3-5-20-12-13-24(22)29(21)28(19)20)31(38)40-15-14-34-27(37)7-2-1-6-26-30-25(18-41-26)35-32(39)36-30/h3-5,8-13,16,25-26,30H,1-2,6-7,14-15,18H2,(H,34,37)(H2,35,36,39)/b23-16+.

What are the key properties of 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate?

2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate has a molecular weight of 566.68 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl (E)-2-cyano-3-pyren-1-ylprop-2-enoate is sourced from PubChem (CID 121466894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).