3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one

C17H15N3O3S — CID 46886465

IUPAC3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one
SMILESCCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H15N3O3S/c1-2-24-17-18-15-9-8-13(20(22)23)10-14(15)16(21)19(17)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyXLPYZVKSRJZTGS-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.46
Rot. Bonds5

About 3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one

3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one (PubChem CID 46886465) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one
PubChem CID46886465
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one
SMILESCCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H15N3O3S/c1-2-24-17-18-15-9-8-13(20(22)23)10-14(15)16(21)19(17)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyXLPYZVKSRJZTGS-UHFFFAOYSA-N
XLogP3.46
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-2-ethylsulfanyl-6-nitroquinazolin-4-one?
The IUPAC name of 3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one (CID 46886465) is 3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one is CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one?
The InChIKey is XLPYZVKSRJZTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-2-24-17-18-15-9-8-13(20(22)23)10-14(15)16(21)19(17)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of 3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one?
3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one has a molecular weight of 341.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one is sourced from PubChem (CID 46886465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).