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

C17H21N3O4S — CID 119219530

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

3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid (PubChem CID 119219530) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid
• PubChem CID: 119219530
• Molecular Formula: C17H21N3O4S
• Molecular Weight: 363.44 g/mol
• Exact Mass: 363.13
• IUPAC Name: 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C17H21N3O4S/c21-14(18-11-5-3-4-10(8-11)16(22)23)7-2-1-6-13-15-12(9-25-13)19-17(24)20-15/h3-5,8,12-13,15H,1-2,6-7,9H2,(H,18,21)(H,22,23)(H2,19,20,24)/t12-,13-,15-/m0/s1
• InChIKey: LOIDRUZHBOCKEF-YDHLFZDLSA-N
• XLogP: 2.05
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.44
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid (CID 119219530) is 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid.

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

The canonical SMILES for 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1cccc(C(=O)O)c1.

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

The InChIKey is LOIDRUZHBOCKEF-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H21N3O4S/c21-14(18-11-5-3-4-10(8-11)16(22)23)7-2-1-6-13-15-12(9-25-13)19-17(24)20-15/h3-5,8,12-13,15H,1-2,6-7,9H2,(H,18,21)(H,22,23)(H2,19,20,24)/t12-,13-,15-/m0/s1.

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

3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid is sourced from PubChem (CID 119219530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).