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

C17H23N3O5S — CID 119226234

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

5-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226234) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 5-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2-methylfuran-3-carboxylic acid
• PubChem CID: 119226234
• Molecular Formula: C17H23N3O5S
• Molecular Weight: 381.45 g/mol
• Exact Mass: 381.14
• IUPAC Name: 5-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2-methylfuran-3-carboxylic acid
• SMILES: Cc1oc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1C(=O)O
• InChI: InChI=1S/C17H23N3O5S/c1-9-11(16(22)23)6-10(25-9)7-18-14(21)5-3-2-4-13-15-12(8-26-13)19-17(24)20-15/h6,12-13,15H,2-5,7-8H2,1H3,(H,18,21)(H,22,23)(H2,19,20,24)/t12-,13-,15-/m0/s1
• InChIKey: GERCNISVAAPJCX-YDHLFZDLSA-N
• XLogP: 1.63
• TPSA: 120.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.45
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 5-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226234) is 5-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2-methylfuran-3-carboxylic acid.

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

The canonical SMILES for 5-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1C(=O)O.

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

The InChIKey is GERCNISVAAPJCX-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-9-11(16(22)23)6-10(25-9)7-18-14(21)5-3-2-4-13-15-12(8-26-13)19-17(24)20-15/h6,12-13,15H,2-5,7-8H2,1H3,(H,18,21)(H,22,23)(H2,19,20,24)/t12-,13-,15-/m0/s1.

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

5-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).