7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione

C12H12N2O4S — CID 58157998

IUPAC7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione
SMILESC=CCn1c(=O)[nH]c2cc(S(C)(=O)=O)ccc2c1=O
InChIInChI=1S/C12H12N2O4S/c1-3-6-14-11(15)9-5-4-8(19(2,17)18)7-10(9)13-12(14)16/h3-5,7H,1,6H2,2H3,(H,13,16)
InChIKeyAPFUCEQALBKBPA-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.28
Rot. Bonds3

About 7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione

7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione (PubChem CID 58157998) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione
PubChem CID58157998
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione
SMILESC=CCn1c(=O)[nH]c2cc(S(C)(=O)=O)ccc2c1=O
InChIInChI=1S/C12H12N2O4S/c1-3-6-14-11(15)9-5-4-8(19(2,17)18)7-10(9)13-12(14)16/h3-5,7H,1,6H2,2H3,(H,13,16)
InChIKeyAPFUCEQALBKBPA-UHFFFAOYSA-N
XLogP0.28
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione (CID 58157998) is 7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione is C=CCn1c(=O)[nH]c2cc(S(C)(=O)=O)ccc2c1=O.
What is the InChIKey of 7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione?
The InChIKey is APFUCEQALBKBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-3-6-14-11(15)9-5-4-8(19(2,17)18)7-10(9)13-12(14)16/h3-5,7H,1,6H2,2H3,(H,13,16).
What are the key properties of 7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione?
7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione has a molecular weight of 280.31 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58157998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).