5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

C36H55N5O7S3 — CID 158553293

About 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (PubChem CID 158553293) has the molecular formula C36H55N5O7S3 and a molecular weight of 766.06 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
• PubChem CID: 158553293
• Molecular Formula: C36H55N5O7S3
• Molecular Weight: 766.06 g/mol
• Exact Mass: 765.33
• IUPAC Name: 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
• SMILES: C#CCN1C(=O)N[C@H]2CS[C@@H](CCCCC(C)=O)[C@H]21.NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1.O=C(O)CCCC[C@@H]1SC[C@@H]2CC(=O)C[C@@H]21
• InChI: InChI=1S/C14H20N2O2S.C12H18O3S.C10H17N3O2S/c1-3-8-16-13-11(15-14(16)18)9-19-12(13)7-5-4-6-10(2)17;13-9-5-8-7-16-11(10(8)6-9)3-1-2-4-12(14)15;11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h1,11-13H,4-9H2,2H3,(H,15,18);8,10-11H,1-7H2,(H,14,15);6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t11-,12-,13-;8-,10-,11-;6-,7-,9-/m000/s1
• InChIKey: HPZBSOWQYUFDPA-LIPQPKQPSA-N
• XLogP: 4.39
• TPSA: 191.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.06
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?

The IUPAC name of 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (CID 158553293) is 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is C#CCN1C(=O)N[C@H]2CS[C@@H](CCCCC(C)=O)[C@H]21.NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1.O=C(O)CCCC[C@@H]1SC[C@@H]2CC(=O)C[C@@H]21.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?

The InChIKey is HPZBSOWQYUFDPA-LIPQPKQPSA-N. The full InChI is InChI=1S/C14H20N2O2S.C12H18O3S.C10H17N3O2S/c1-3-8-16-13-11(15-14(16)18)9-19-12(13)7-5-4-6-10(2)17;13-9-5-8-7-16-11(10(8)6-9)3-1-2-4-12(14)15;11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h1,11-13H,4-9H2,2H3,(H,15,18);8,10-11H,1-7H2,(H,14,15);6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t11-,12-,13-;8-,10-,11-;6-,7-,9-/m000/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?

5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one has a molecular weight of 766.06 g/mol, XLogP of 4.39, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 158553293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).