3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one

C18H15N3O3S — CID 46886486

IUPAC3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H15N3O3S/c1-2-10-25-18-19-16-9-8-14(21(23)24)11-15(16)17(22)20(18)12-13-6-4-3-5-7-13/h2-9,11H,1,10,12H2
InChIKeyBDDASWRESYMCMC-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.63
Rot. Bonds6

About 3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one

3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one (PubChem CID 46886486) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one
PubChem CID46886486
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H15N3O3S/c1-2-10-25-18-19-16-9-8-14(21(23)24)11-15(16)17(22)20(18)12-13-6-4-3-5-7-13/h2-9,11H,1,10,12H2
InChIKeyBDDASWRESYMCMC-UHFFFAOYSA-N
XLogP3.63
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one?
The IUPAC name of 3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one (CID 46886486) is 3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one?
The canonical SMILES for 3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one is C=CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one?
The InChIKey is BDDASWRESYMCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-2-10-25-18-19-16-9-8-14(21(23)24)11-15(16)17(22)20(18)12-13-6-4-3-5-7-13/h2-9,11H,1,10,12H2.
What are the key properties of 3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one?
3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one has a molecular weight of 353.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one is sourced from PubChem (CID 46886486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).