1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea

C₂₃H₂₆N₄O₄S — CID 155316217

About 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea

1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (PubChem CID 155316217) has the molecular formula C₂₃H₂₆N₄O₄S and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
• PubChem CID: 155316217
• Molecular Formula: C₂₃H₂₆N₄O₄S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.17
• IUPAC Name: 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
• SMILES: CC(C)(C)c1ccc(NC(=O)NCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C23H26N4O4S/c1-23(2,3)13-4-6-14(7-5-13)25-22(31)24-10-18-15-11-27(21(30)16(15)12-32-18)17-8-9-19(28)26-20(17)29/h4-7,12,17H,8-11H2,1-3H3,(H2,24,25,31)(H,26,28,29)
• InChIKey: MOLQFGJNEKCRNI-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

The IUPAC name of 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (CID 155316217) is 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.

What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

The canonical SMILES for 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is CC(C)(C)c1ccc(NC(=O)NCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

The InChIKey is MOLQFGJNEKCRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-23(2,3)13-4-6-14(7-5-13)25-22(31)24-10-18-15-11-27(21(30)16(15)12-32-18)17-8-9-19(28)26-20(17)29/h4-7,12,17H,8-11H2,1-3H3,(H2,24,25,31)(H,26,28,29).

What are the key properties of 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea has a molecular weight of 454.55 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is sourced from PubChem (CID 155316217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155316217 — identifiers, structure, computed properties (public domain)

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