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

C28H27N5O4S — CID 3741095

IUPAC2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1
InChIInChI=1S/C28H27N5O4S/c1-37-17-15-29-24(34)18-38-28-31-30-23(33(28)20-10-3-2-4-11-20)14-7-16-32-26(35)21-12-5-8-19-9-6-13-22(25(19)21)27(32)36/h2-6,8-13H,7,14-18H2,1H3,(H,29,34)
InChIKeySZMRPRUDBQMLJL-UHFFFAOYSA-N
MW529.62 g/mol
LogP3.50
Rot. Bonds11

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

2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 3741095) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 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-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID3741095
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Name2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1
InChIInChI=1S/C28H27N5O4S/c1-37-17-15-29-24(34)18-38-28-31-30-23(33(28)20-10-3-2-4-11-20)14-7-16-32-26(35)21-12-5-8-19-9-6-13-22(25(19)21)27(32)36/h2-6,8-13H,7,14-18H2,1H3,(H,29,34)
InChIKeySZMRPRUDBQMLJL-UHFFFAOYSA-N
XLogP3.50
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(2-methoxyethyl)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-(2-methoxyethyl)acetamide (CID 3741095) is 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)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-(2-methoxyethyl)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-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1.
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-(2-methoxyethyl)acetamide?
The InChIKey is SZMRPRUDBQMLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-37-17-15-29-24(34)18-38-28-31-30-23(33(28)20-10-3-2-4-11-20)14-7-16-32-26(35)21-12-5-8-19-9-6-13-22(25(19)21)27(32)36/h2-6,8-13H,7,14-18H2,1H3,(H,29,34).
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-(2-methoxyethyl)acetamide?
2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 529.62 g/mol, XLogP of 3.50, 11 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-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3741095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).