2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one

C24H20N2O3S — CID 51365667

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc3c(c2)OCO3)n1CCc1ccccc1
InChIInChI=1S/C24H20N2O3S/c27-23-19-8-4-5-9-20(19)25-24(26(23)13-12-17-6-2-1-3-7-17)30-15-18-10-11-21-22(14-18)29-16-28-21/h1-11,14H,12-13,15-16H2
InChIKeyINFGUMCHQVRLHP-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.66
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one (PubChem CID 51365667) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
PubChem CID51365667
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc3c(c2)OCO3)n1CCc1ccccc1
InChIInChI=1S/C24H20N2O3S/c27-23-19-8-4-5-9-20(19)25-24(26(23)13-12-17-6-2-1-3-7-17)30-15-18-10-11-21-22(14-18)29-16-28-21/h1-11,14H,12-13,15-16H2
InChIKeyINFGUMCHQVRLHP-UHFFFAOYSA-N
XLogP4.66
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)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

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515453
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 47004092
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 5198601
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473424
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one (CID 51365667) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc3c(c2)OCO3)n1CCc1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one?
The InChIKey is INFGUMCHQVRLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c27-23-19-8-4-5-9-20(19)25-24(26(23)13-12-17-6-2-1-3-7-17)30-15-18-10-11-21-22(14-18)29-16-28-21/h1-11,14H,12-13,15-16H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one has a molecular weight of 416.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one is sourced from PubChem (CID 51365667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).