2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C30H25N5O4S — CID 2919141

About 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 2919141) has the molecular formula C30H25N5O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 2919141
• Molecular Formula: C30H25N5O4S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.16
• IUPAC Name: 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
• SMILES: O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C30H25N5O4S/c36-26(31-18-22-12-7-17-39-22)19-40-30-33-32-25(35(30)21-10-2-1-3-11-21)15-6-16-34-28(37)23-13-4-8-20-9-5-14-24(27(20)23)29(34)38/h1-5,7-14,17H,6,15-16,18-19H2,(H,31,36)
• InChIKey: WOTVOLXXCFCDIW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 110.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 2919141) is 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)NCc1ccco1.

What is the InChIKey of 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is WOTVOLXXCFCDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4S/c36-26(31-18-22-12-7-17-39-22)19-40-30-33-32-25(35(30)21-10-2-1-3-11-21)15-6-16-34-28(37)23-13-4-8-20-9-5-14-24(27(20)23)29(34)38/h1-5,7-14,17H,6,15-16,18-19H2,(H,31,36).

What are the key properties of 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?

2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 551.63 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 2919141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).