3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one

C22H24N2O3S — CID 112776674

IUPAC3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
SMILESCOCCCn1c(SCCCC(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C22H24N2O3S/c1-27-15-8-14-24-21(26)18-11-5-6-12-19(18)23-22(24)28-16-7-13-20(25)17-9-3-2-4-10-17/h2-6,9-12H,7-8,13-16H2,1H3
InChIKeyPCSIODLYKUKAMX-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.19
Rot. Bonds10

About 3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one

3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one (PubChem CID 112776674) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
PubChem CID112776674
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
SMILESCOCCCn1c(SCCCC(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C22H24N2O3S/c1-27-15-8-14-24-21(26)18-11-5-6-12-19(18)23-22(24)28-16-7-13-20(25)17-9-3-2-4-10-17/h2-6,9-12H,7-8,13-16H2,1H3
InChIKeyPCSIODLYKUKAMX-UHFFFAOYSA-N
XLogP4.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 112780592
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 55604306
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 41059209
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 8606369
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428
7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 2611223
3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
CID 5199801
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
CID 112776663
N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803359
N'-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2610566

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one (CID 112776674) is 3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one is COCCCn1c(SCCCC(=O)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one?
The InChIKey is PCSIODLYKUKAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-27-15-8-14-24-21(26)18-11-5-6-12-19(18)23-22(24)28-16-7-13-20(25)17-9-3-2-4-10-17/h2-6,9-12H,7-8,13-16H2,1H3.
What are the key properties of 3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one?
3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 112776674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).