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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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).