2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one

C21H10F4N4O5S — CID 2803998

IUPAC2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(F)cc1
InChIInChI=1S/C21H10F4N4O5S/c22-12-5-7-13(8-6-12)27-19(30)14-3-1-2-4-15(14)26-20(27)35-18-16(28(31)32)9-11(21(23,24)25)10-17(18)29(33)34/h1-10H
InChIKeyNDJOBTNVIBFTCC-UHFFFAOYSA-N
MW506.39 g/mol
LogP5.51
Rot. Bonds5

About 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one

2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one (PubChem CID 2803998) has the molecular formula C21H10F4N4O5S and a molecular weight of 506.39 g/mol. Its IUPAC name is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
PubChem CID2803998
Molecular FormulaC21H10F4N4O5S
Molecular Weight506.39 g/mol
Exact Mass506.03
IUPAC Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(F)cc1
InChIInChI=1S/C21H10F4N4O5S/c22-12-5-7-13(8-6-12)27-19(30)14-3-1-2-4-15(14)26-20(27)35-18-16(28(31)32)9-11(21(23,24)25)10-17(18)29(33)34/h1-10H
InChIKeyNDJOBTNVIBFTCC-UHFFFAOYSA-N
XLogP5.51
TPSA121.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.39
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 32678407
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114
3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one
CID 7963162
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide
CID 4780621
2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one
CID 2573422
3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5295613
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one
CID 2525740

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one (CID 2803998) is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one is O=c1c2ccccc2nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(F)cc1.
What is the InChIKey of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one?
The InChIKey is NDJOBTNVIBFTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F4N4O5S/c22-12-5-7-13(8-6-12)27-19(30)14-3-1-2-4-15(14)26-20(27)35-18-16(28(31)32)9-11(21(23,24)25)10-17(18)29(33)34/h1-10H.
What are the key properties of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one?
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one has a molecular weight of 506.39 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 2803998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).