6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one

C13H15IN2O3S — CID 106735133

IUPAC6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one
SMILESCCCS(=O)(=O)CCn1cnc2ccc(I)cc2c1=O
InChIInChI=1S/C13H15IN2O3S/c1-2-6-20(18,19)7-5-16-9-15-12-4-3-10(14)8-11(12)13(16)17/h3-4,8-9H,2,5-7H2,1H3
InChIKeyPDOPSCVAHBRXTD-UHFFFAOYSA-N
MW406.25 g/mol
LogP1.83
Rot. Bonds5

About 6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one

6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one (PubChem CID 106735133) has the molecular formula C13H15IN2O3S and a molecular weight of 406.25 g/mol. Its IUPAC name is 6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one
PubChem CID106735133
Molecular FormulaC13H15IN2O3S
Molecular Weight406.25 g/mol
Exact Mass405.98
IUPAC Name6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one
SMILESCCCS(=O)(=O)CCn1cnc2ccc(I)cc2c1=O
InChIInChI=1S/C13H15IN2O3S/c1-2-6-20(18,19)7-5-16-9-15-12-4-3-10(14)8-11(12)13(16)17/h3-4,8-9H,2,5-7H2,1H3
InChIKeyPDOPSCVAHBRXTD-UHFFFAOYSA-N
XLogP1.83
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one
CID 106870858
3-propylquinazolin-4-one
CID 529124
3-ethyl-6-methylquinazolin-4-one
CID 70641598
6-bromo-3-[2-(propylamino)ethyl]quinazolin-4-one
CID 62563599
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one
CID 113473546
1-(2-propylsulfonylethyl)pyrimidin-2-one
CID 106731609
3-iodo-1-(2-propylsulfonylethyl)pyrazole
CID 106735165
6-bromo-3-[2-(methylamino)ethyl]quinazolin-4-one
CID 62563754
6-hydroxy-3-[2-(methylamino)ethyl]quinazolin-4-one
CID 117264089
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-iodophenyl)propanamide
CID 30286634
4-[[2-(6-iodo-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 5020316

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one?
The IUPAC name of 6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one (CID 106735133) is 6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one.
What is the SMILES notation for 6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one?
The canonical SMILES for 6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one is CCCS(=O)(=O)CCn1cnc2ccc(I)cc2c1=O.
What is the InChIKey of 6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one?
The InChIKey is PDOPSCVAHBRXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O3S/c1-2-6-20(18,19)7-5-16-9-15-12-4-3-10(14)8-11(12)13(16)17/h3-4,8-9H,2,5-7H2,1H3.
What are the key properties of 6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one?
6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one has a molecular weight of 406.25 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one is sourced from PubChem (CID 106735133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).