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

C21H14FN3O3S — CID 2097847

IUPAC3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H14FN3O3S/c22-15-7-11-16(12-8-15)24-20(26)18-3-1-2-4-19(18)23-21(24)29-13-14-5-9-17(10-6-14)25(27)28/h1-12H,13H2
InChIKeyOQLLIQWCWSLBPC-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.73
Rot. Bonds5

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

3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 2097847) has the molecular formula C21H14FN3O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID2097847
Molecular FormulaC21H14FN3O3S
Molecular Weight407.43 g/mol
Exact Mass407.07
IUPAC Name3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H14FN3O3S/c22-15-7-11-16(12-8-15)24-20(26)18-3-1-2-4-19(18)23-21(24)29-13-14-5-9-17(10-6-14)25(27)28/h1-12H,13H2
InChIKeyOQLLIQWCWSLBPC-UHFFFAOYSA-N
XLogP4.73
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.73
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

2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 23875234

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 2097847) is 3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is OQLLIQWCWSLBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O3S/c22-15-7-11-16(12-8-15)24-20(26)18-3-1-2-4-19(18)23-21(24)29-13-14-5-9-17(10-6-14)25(27)28/h1-12H,13H2.
What are the key properties of 3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 407.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2097847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).