2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one

C17H20N2O3S — CID 167672026

IUPAC2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one
SMILESCCC(=O)CSCC(=O)CCCn1ncc2ccccc2c1=O
InChIInChI=1S/C17H20N2O3S/c1-2-14(20)11-23-12-15(21)7-5-9-19-17(22)16-8-4-3-6-13(16)10-18-19/h3-4,6,8,10H,2,5,7,9,11-12H2,1H3
InChIKeyUGHMQPSRJXAWSZ-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.46
Rot. Bonds9

About 2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one

2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one (PubChem CID 167672026) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one
PubChem CID167672026
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one
SMILESCCC(=O)CSCC(=O)CCCn1ncc2ccccc2c1=O
InChIInChI=1S/C17H20N2O3S/c1-2-14(20)11-23-12-15(21)7-5-9-19-17(22)16-8-4-3-6-13(16)10-18-19/h3-4,6,8,10H,2,5,7,9,11-12H2,1H3
InChIKeyUGHMQPSRJXAWSZ-UHFFFAOYSA-N
XLogP2.46
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one?
The IUPAC name of 2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one (CID 167672026) is 2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one.
What is the SMILES notation for 2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one?
The canonical SMILES for 2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one is CCC(=O)CSCC(=O)CCCn1ncc2ccccc2c1=O.
What is the InChIKey of 2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one?
The InChIKey is UGHMQPSRJXAWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-2-14(20)11-23-12-15(21)7-5-9-19-17(22)16-8-4-3-6-13(16)10-18-19/h3-4,6,8,10H,2,5,7,9,11-12H2,1H3.
What are the key properties of 2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one?
2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one has a molecular weight of 332.43 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one is sourced from PubChem (CID 167672026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).