(3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C31H52ClN9O8S — CID 162088789

About (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 162088789) has the molecular formula C31H52ClN9O8S and a molecular weight of 746.33 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 162088789
• Molecular Formula: C31H52ClN9O8S
• Molecular Weight: 746.33 g/mol
• Exact Mass: 745.33
• IUPAC Name: (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
• SMILES: [N-]=[N+]=NCCOCCOCCOCCNc1nc(Cl)nc(CCCOCCOCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)n1
• InChI: InChI=1S/C31H52ClN9O8S/c32-29-37-27(38-30(40-29)34-9-13-46-17-21-49-22-18-47-14-10-35-41-33)8-4-12-45-16-20-48-19-15-44-11-3-6-24(42)5-1-2-7-26-28-25(23-50-26)36-31(43)39-28/h25-26,28H,1-23H2,(H2,36,39,43)(H,34,37,38,40)/t25-,26-,28-/m0/s1
• InChIKey: ZXCXYSYYCDIBSX-NSVAZKTRSA-N
• XLogP: 3.35
• TPSA: 213.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.33
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 162088789) is (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

What is the SMILES notation for (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The canonical SMILES for (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is [N-]=[N+]=NCCOCCOCCOCCNc1nc(Cl)nc(CCCOCCOCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)n1.

What is the InChIKey of (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The InChIKey is ZXCXYSYYCDIBSX-NSVAZKTRSA-N. The full InChI is InChI=1S/C31H52ClN9O8S/c32-29-37-27(38-30(40-29)34-9-13-46-17-21-49-22-18-47-14-10-35-41-33)8-4-12-45-16-20-48-19-15-44-11-3-6-24(42)5-1-2-7-26-28-25(23-50-26)36-31(43)39-28/h25-26,28H,1-23H2,(H2,36,39,43)(H,34,37,38,40)/t25-,26-,28-/m0/s1.

What are the key properties of (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

(3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 746.33 g/mol, XLogP of 3.35, 32 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,6aR)-4-[8-[2-[2-[3-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-chloro-1,3,5-triazin-2-yl]propoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 162088789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).