2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one

C21H20N2O2S — CID 112780592

IUPAC2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCCCC(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N2O2S/c1-2-14-23-20(25)17-11-6-7-12-18(17)22-21(23)26-15-8-13-19(24)16-9-4-3-5-10-16/h2-7,9-12H,1,8,13-15H2
InChIKeyFYHPIPGLADQBTG-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.34
Rot. Bonds8

About 2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one

2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 112780592) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID112780592
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCCCC(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N2O2S/c1-2-14-23-20(25)17-11-6-7-12-18(17)22-21(23)26-15-8-13-19(24)16-9-4-3-5-10-16/h2-7,9-12H,1,8,13-15H2
InChIKeyFYHPIPGLADQBTG-UHFFFAOYSA-N
XLogP4.34
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile
CID 2386839
3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
CID 112776674
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537905
2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 111537026
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 769355
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4809677
2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2662516
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2084323
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 25490734

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one (CID 112780592) is 2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCCCC(=O)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is FYHPIPGLADQBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-2-14-23-20(25)17-11-6-7-12-18(17)22-21(23)26-15-8-13-19(24)16-9-4-3-5-10-16/h2-7,9-12H,1,8,13-15H2.
What are the key properties of 2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one?
2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 364.47 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 112780592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).