3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one

C24H22N2O2S — CID 7626724

IUPAC3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCOc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C24H22N2O2S/c27-23-21-14-7-8-15-22(21)25-24(26(23)18-19-10-3-1-4-11-19)29-17-9-16-28-20-12-5-2-6-13-20/h1-8,10-15H,9,16-18H2
InChIKeyXVUGRCRTWJNQDK-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.01
Rot. Bonds8

About 3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one

3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one (PubChem CID 7626724) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
PubChem CID7626724
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCOc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C24H22N2O2S/c27-23-21-14-7-8-15-22(21)25-24(26(23)18-19-10-3-1-4-11-19)29-17-9-16-28-20-12-5-2-6-13-20/h1-8,10-15H,9,16-18H2
InChIKeyXVUGRCRTWJNQDK-UHFFFAOYSA-N
XLogP5.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7855351
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 17491957
3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259
2-(2-ethoxyethylsulfanyl)-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 8634246
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3483877
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one (CID 7626724) is 3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one is O=c1c2ccccc2nc(SCCCOc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
The InChIKey is XVUGRCRTWJNQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c27-23-21-14-7-8-15-22(21)25-24(26(23)18-19-10-3-1-4-11-19)29-17-9-16-28-20-12-5-2-6-13-20/h1-8,10-15H,9,16-18H2.
What are the key properties of 3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one has a molecular weight of 402.52 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 7626724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).