2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione

C33H29N5O3S — CID 50876078

IUPAC2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)Cc1cccnc1
InChIInChI=1S/C33H29N5O3S/c39-26(20-23-10-9-18-34-21-23)22-42-33-36-35-29(38(33)25-13-3-1-4-14-25)17-5-2-6-19-37-31(40)27-15-7-11-24-12-8-16-28(30(24)27)32(37)41/h1,3-4,7-16,18,21H,2,5-6,17,19-20,22H2
InChIKeyPXNWOOXMMBVIMM-UHFFFAOYSA-N
MW575.69 g/mol
LogP5.73
Rot. Bonds12

About 2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione

2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 50876078) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione
PubChem CID50876078
Molecular FormulaC33H29N5O3S
Molecular Weight575.69 g/mol
Exact Mass575.20
IUPAC Name2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)Cc1cccnc1
InChIInChI=1S/C33H29N5O3S/c39-26(20-23-10-9-18-34-21-23)22-42-33-36-35-29(38(33)25-13-3-1-4-14-25)17-5-2-6-19-37-31(40)27-15-7-11-24-12-8-16-28(30(24)27)32(37)41/h1,3-4,7-16,18,21H,2,5-6,17,19-20,22H2
InChIKeyPXNWOOXMMBVIMM-UHFFFAOYSA-N
XLogP5.73
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.73
H-Bond Donors ≤ 50
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-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione (CID 50876078) is 2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione is O=C(CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)Cc1cccnc1.
What is the InChIKey of 2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is PXNWOOXMMBVIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3S/c39-26(20-23-10-9-18-34-21-23)22-42-33-36-35-29(38(33)25-13-3-1-4-14-25)17-5-2-6-19-37-31(40)27-15-7-11-24-12-8-16-28(30(24)27)32(37)41/h1,3-4,7-16,18,21H,2,5-6,17,19-20,22H2.
What are the key properties of 2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 575.69 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(2-oxo-3-pyridin-3-ylpropyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]pentyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 50876078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).