3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one

C17H15N3O3S — CID 4813629

IUPAC3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C17H15N3O3S/c1-2-19-16(21)14-5-3-4-6-15(14)18-17(19)24-11-12-7-9-13(10-8-12)20(22)23/h3-10H,2,11H2,1H3
InChIKeyIPOIRRHTTKSNKM-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.62
Rot. Bonds5

About 3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one

3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 4813629) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID4813629
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C17H15N3O3S/c1-2-19-16(21)14-5-3-4-6-15(14)18-17(19)24-11-12-7-9-13(10-8-12)20(22)23/h3-10H,2,11H2,1H3
InChIKeyIPOIRRHTTKSNKM-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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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Related Compounds

3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5158909
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7558953
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
CID 8674808
CID 89247124
CID 89247124

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 4813629) is 3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is CCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is IPOIRRHTTKSNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-2-19-16(21)14-5-3-4-6-15(14)18-17(19)24-11-12-7-9-13(10-8-12)20(22)23/h3-10H,2,11H2,1H3.
What are the key properties of 3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 341.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 4813629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).