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

C24H22N2OS — CID 7855351

IUPAC3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C24H22N2OS/c27-23-21-15-7-8-16-22(21)25-24(26(23)18-20-12-5-2-6-13-20)28-17-9-14-19-10-3-1-4-11-19/h1-8,10-13,15-16H,9,14,17-18H2
InChIKeyCDVACOPQXBPEBZ-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.17
Rot. Bonds7

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

3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one (PubChem CID 7855351) has the molecular formula C24H22N2OS and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
PubChem CID7855351
Molecular FormulaC24H22N2OS
Molecular Weight386.52 g/mol
Exact Mass386.15
IUPAC Name3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C24H22N2OS/c27-23-21-15-7-8-16-22(21)25-24(26(23)18-20-12-5-2-6-13-20)28-17-9-14-19-10-3-1-4-11-19/h1-8,10-13,15-16H,9,14,17-18H2
InChIKeyCDVACOPQXBPEBZ-UHFFFAOYSA-N
XLogP5.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7626724
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55997765

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one (CID 7855351) is 3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one is O=c1c2ccccc2nc(SCCCc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one?
The InChIKey is CDVACOPQXBPEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS/c27-23-21-15-7-8-16-22(21)25-24(26(23)18-20-12-5-2-6-13-20)28-17-9-14-19-10-3-1-4-11-19/h1-8,10-13,15-16H,9,14,17-18H2.
What are the key properties of 3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one?
3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one has a molecular weight of 386.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 7855351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).