5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C31H44N4O9S — CID 118656739

About 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 118656739) has the molecular formula C31H44N4O9S and a molecular weight of 648.78 g/mol. Its IUPAC name is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 118656739
• Molecular Formula: C31H44N4O9S
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.28
• IUPAC Name: 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCOCCC(=O)NCc1ccc2ccc(=O)oc2c1
• InChI: InChI=1S/C31H44N4O9S/c36-27(4-2-1-3-26-30-24(21-45-26)34-31(39)35-30)32-10-12-41-14-16-43-18-17-42-15-13-40-11-9-28(37)33-20-22-5-6-23-7-8-29(38)44-25(23)19-22/h5-8,19,24,26,30H,1-4,9-18,20-21H2,(H,32,36)(H,33,37)(H2,34,35,39)
• InChIKey: JTPNWHLQNPHVBT-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 166.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 118656739) is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCOCCC(=O)NCc1ccc2ccc(=O)oc2c1.

What is the InChIKey of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is JTPNWHLQNPHVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O9S/c36-27(4-2-1-3-26-30-24(21-45-26)34-31(39)35-30)32-10-12-41-14-16-43-18-17-42-15-13-40-11-9-28(37)33-20-22-5-6-23-7-8-29(38)44-25(23)19-22/h5-8,19,24,26,30H,1-4,9-18,20-21H2,(H,32,36)(H,33,37)(H2,34,35,39).

What are the key properties of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 648.78 g/mol, XLogP of 1.71, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[3-oxo-3-[(2-oxochromen-7-yl)methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 118656739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).