2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one

C15H11N3O3S — CID 146171433

IUPAC2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O3S/c1-22-15-16-13-5-3-2-4-12(13)14(19)17(15)10-6-8-11(9-7-10)18(20)21/h2-9H,1H3
InChIKeyNADYHPFFQNIHAK-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.02
Rot. Bonds3

About 2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one

2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one (PubChem CID 146171433) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
PubChem CID146171433
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O3S/c1-22-15-16-13-5-3-2-4-12(13)14(19)17(15)10-6-8-11(9-7-10)18(20)21/h2-9H,1H3
InChIKeyNADYHPFFQNIHAK-UHFFFAOYSA-N
XLogP3.02
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.02
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-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole
CID 91362778
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990
3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one
CID 2525740
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 42805895
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2385692
2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one
CID 2573422

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one (CID 146171433) is 2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one is CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one?
The InChIKey is NADYHPFFQNIHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-22-15-16-13-5-3-2-4-12(13)14(19)17(15)10-6-8-11(9-7-10)18(20)21/h2-9H,1H3.
What are the key properties of 2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one?
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one has a molecular weight of 313.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 146171433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).