2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one

C15H9FN4O5S — CID 162672493

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2ccc(F)cc12
InChIInChI=1S/C15H9FN4O5S/c16-9-1-2-13-12(5-9)14(21)18-15(17-13)26-7-8-3-10(19(22)23)6-11(4-8)20(24)25/h1-6H,7H2,(H,17,18,21)
InChIKeyMSQISEUEURASFZ-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.17
Rot. Bonds5

About 2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one

2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one (PubChem CID 162672493) has the molecular formula C15H9FN4O5S and a molecular weight of 376.33 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one
PubChem CID162672493
Molecular FormulaC15H9FN4O5S
Molecular Weight376.33 g/mol
Exact Mass376.03
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2ccc(F)cc12
InChIInChI=1S/C15H9FN4O5S/c16-9-1-2-13-12(5-9)14(21)18-15(17-13)26-7-8-3-10(19(22)23)6-11(4-8)20(24)25/h1-6H,7H2,(H,17,18,21)
InChIKeyMSQISEUEURASFZ-UHFFFAOYSA-N
XLogP3.17
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one (CID 162672493) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one is O=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2ccc(F)cc12.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one?
The InChIKey is MSQISEUEURASFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN4O5S/c16-9-1-2-13-12(5-9)14(21)18-15(17-13)26-7-8-3-10(19(22)23)6-11(4-8)20(24)25/h1-6H,7H2,(H,17,18,21).
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one?
2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one has a molecular weight of 376.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]-6-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 162672493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).