bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide

C20H32N7O6S2- — CID 175749247

About bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide

bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide (PubChem CID 175749247) has the molecular formula C20H32N7O6S2- and a molecular weight of 530.65 g/mol. Its IUPAC name is bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide.

Molecular Properties

• Compound Name: bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide
• PubChem CID: 175749247
• Molecular Formula: C20H32N7O6S2-
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.19
• IUPAC Name: bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide
• SMILES: O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[N-]=[N+]=[N-]
• InChI: InChI=1S/2C10H16N2O3S.N3/c2*13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-3-2/h2*6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);/q;;-1/t2*6-,7-,9-;/m00./s1
• InChIKey: GLGRHDPXNWPQMB-VXTDSVKWSA-N
• XLogP: 2.46
• TPSA: 215.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide?

The IUPAC name of bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide (CID 175749247) is bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide.

What is the SMILES notation for bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide?

The canonical SMILES for bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide is O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[N-]=[N+]=[N-].

What is the InChIKey of bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide?

The InChIKey is GLGRHDPXNWPQMB-VXTDSVKWSA-N. The full InChI is InChI=1S/2C10H16N2O3S.N3/c2*13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-3-2/h2*6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);/q;;-1/t2*6-,7-,9-;/m00./s1.

What are the key properties of bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide?

bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide has a molecular weight of 530.65 g/mol, XLogP of 2.46, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide is sourced from PubChem (CID 175749247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).