2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid

C16H27N3O6S — CID 155015164

About 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid

2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid (PubChem CID 155015164) has the molecular formula C16H27N3O6S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid
• PubChem CID: 155015164
• Molecular Formula: C16H27N3O6S
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.16
• IUPAC Name: 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid
• SMILES: O=C(O)COCCOCCNC(=O)CCCC[C@@H]1SCC2NC(=O)N[C@@H]21
• InChI: InChI=1S/C16H27N3O6S/c20-13(17-5-6-24-7-8-25-9-14(21)22)4-2-1-3-12-15-11(10-26-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11?,12-,15-/m0/s1
• InChIKey: REJSWUMAQDFRDT-LBBQAWJBSA-N
• XLogP: -0.05
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid (CID 155015164) is 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCNC(=O)CCCC[C@@H]1SCC2NC(=O)N[C@@H]21.

What is the InChIKey of 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid?

The InChIKey is REJSWUMAQDFRDT-LBBQAWJBSA-N. The full InChI is InChI=1S/C16H27N3O6S/c20-13(17-5-6-24-7-8-25-9-14(21)22)4-2-1-3-12-15-11(10-26-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11?,12-,15-/m0/s1.

What are the key properties of 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid?

2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid has a molecular weight of 389.47 g/mol, XLogP of -0.05, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 155015164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).