5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide

C16H28N3O4PS2 — CID 139481629

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide (PubChem CID 139481629) has the molecular formula C16H28N3O4PS2 and a molecular weight of 421.53 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide
• PubChem CID: 139481629
• Molecular Formula: C16H28N3O4PS2
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.13
• IUPAC Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide
• SMILES: C=CP(=O)(OCC)SCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
• InChI: InChI=1S/C16H28N3O4PS2/c1-3-23-24(22,4-2)26-10-9-17-14(20)8-6-5-7-13-15-12(11-25-13)18-16(21)19-15/h4,12-13,15H,2-3,5-11H2,1H3,(H,17,20)(H2,18,19,21)/t12-,13-,15-,24?/m1/s1
• InChIKey: PDPGRAKOYCAJRL-NEVMSSNBSA-N
• XLogP: 2.93
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	2.93
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide?

The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide (CID 139481629) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide.

What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide?

The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide is C=CP(=O)(OCC)SCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.

What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide?

The InChIKey is PDPGRAKOYCAJRL-NEVMSSNBSA-N. The full InChI is InChI=1S/C16H28N3O4PS2/c1-3-23-24(22,4-2)26-10-9-17-14(20)8-6-5-7-13-15-12(11-25-13)18-16(21)19-15/h4,12-13,15H,2-3,5-11H2,1H3,(H,17,20)(H2,18,19,21)/t12-,13-,15-,24?/m1/s1.

What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide?

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide has a molecular weight of 421.53 g/mol, XLogP of 2.93, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ethenyl(ethoxy)phosphoryl]sulfanylethyl]pentanamide is sourced from PubChem (CID 139481629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).