2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde

C23H19N5O2S — CID 129019245

About 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde

2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde (PubChem CID 129019245) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
• PubChem CID: 129019245
• Molecular Formula: C23H19N5O2S
• Molecular Weight: 429.51 g/mol
• Exact Mass: 429.13
• IUPAC Name: 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
• SMILES: O=CN1CCCC1c1ncc(-c2cc3oc(-c4ccc(-c5cnc[nH]5)cc4)cc3s2)[nH]1
• InChI: InChI=1S/C23H19N5O2S/c29-13-28-7-1-2-18(28)23-25-11-17(27-23)21-9-20-22(31-21)8-19(30-20)15-5-3-14(4-6-15)16-10-24-12-26-16/h3-6,8-13,18H,1-2,7H2,(H,24,26)(H,25,27)
• InChIKey: VVXUUSWKPNSRPE-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 90.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.51
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

The IUPAC name of 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde (CID 129019245) is 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde.

What is the SMILES notation for 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

The canonical SMILES for 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde is O=CN1CCCC1c1ncc(-c2cc3oc(-c4ccc(-c5cnc[nH]5)cc4)cc3s2)[nH]1.

What is the InChIKey of 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

The InChIKey is VVXUUSWKPNSRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c29-13-28-7-1-2-18(28)23-25-11-17(27-23)21-9-20-22(31-21)8-19(30-20)15-5-3-14(4-6-15)16-10-24-12-26-16/h3-6,8-13,18H,1-2,7H2,(H,24,26)(H,25,27).

What are the key properties of 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde has a molecular weight of 429.51 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 129019245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).