7-methylsulfonyl-3-pent-4-enylquinazolin-4-one

C14H16N2O3S — CID 163209914

IUPAC7-methylsulfonyl-3-pent-4-enylquinazolin-4-one
SMILESC=CCCCn1cnc2cc(S(C)(=O)=O)ccc2c1=O
InChIInChI=1S/C14H16N2O3S/c1-3-4-5-8-16-10-15-13-9-11(20(2,18)19)6-7-12(13)14(16)17/h3,6-7,9-10H,1,4-5,8H2,2H3
InChIKeyNRODFELRVSFVLZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.77
Rot. Bonds5

About 7-methylsulfonyl-3-pent-4-enylquinazolin-4-one

7-methylsulfonyl-3-pent-4-enylquinazolin-4-one (PubChem CID 163209914) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 7-methylsulfonyl-3-pent-4-enylquinazolin-4-one.

Molecular Properties

Compound Name7-methylsulfonyl-3-pent-4-enylquinazolin-4-one
PubChem CID163209914
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name7-methylsulfonyl-3-pent-4-enylquinazolin-4-one
SMILESC=CCCCn1cnc2cc(S(C)(=O)=O)ccc2c1=O
InChIInChI=1S/C14H16N2O3S/c1-3-4-5-8-16-10-15-13-9-11(20(2,18)19)6-7-12(13)14(16)17/h3,6-7,9-10H,1,4-5,8H2,2H3
InChIKeyNRODFELRVSFVLZ-UHFFFAOYSA-N
XLogP1.77
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.77
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

2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2551425
3-[3-(4-Methylphenyl)sulfanylpropyl]quinazolin-4-one
CID 2994115
3-[3-(phenylsulfanyl)propyl]-4(3H)-quinazolinone
CID 7285520
Cox-2-IN-18
CID 7869193
4-[2-[2-(Cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 7875313
Egfr/her2/cdk9-IN-1
CID 24231093
4-[2-[2-[(4-Methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 24364473
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 24979098
4-[2-(2-Methylsulfanyl-4-oxoquinazolin-3-yl)ethyl]benzenesulfonamide
CID 29633256
2-[4-Oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
CID 29683425
4-[2-[4-Oxo-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-3-yl]ethyl]benzenesulfonamide
CID 42987845
1,2,3,5-Tetrahydro-1lambda~6~-[1,3]thiazolo[2,3-b]quinazoline-1,1,5-trione
CID 2826036

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-3-pent-4-enylquinazolin-4-one?
The IUPAC name of 7-methylsulfonyl-3-pent-4-enylquinazolin-4-one (CID 163209914) is 7-methylsulfonyl-3-pent-4-enylquinazolin-4-one.
What is the SMILES notation for 7-methylsulfonyl-3-pent-4-enylquinazolin-4-one?
The canonical SMILES for 7-methylsulfonyl-3-pent-4-enylquinazolin-4-one is C=CCCCn1cnc2cc(S(C)(=O)=O)ccc2c1=O.
What is the InChIKey of 7-methylsulfonyl-3-pent-4-enylquinazolin-4-one?
The InChIKey is NRODFELRVSFVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-4-5-8-16-10-15-13-9-11(20(2,18)19)6-7-12(13)14(16)17/h3,6-7,9-10H,1,4-5,8H2,2H3.
What are the key properties of 7-methylsulfonyl-3-pent-4-enylquinazolin-4-one?
7-methylsulfonyl-3-pent-4-enylquinazolin-4-one has a molecular weight of 292.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-3-pent-4-enylquinazolin-4-one is sourced from PubChem (CID 163209914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).