2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one

C21H14FN3O4S — CID 32678407

IUPAC2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(Sc3ccc(F)cc3[N+](=O)[O-])nc3ccccc3c2=O)c1
InChIInChI=1S/C21H14FN3O4S/c1-29-15-6-4-5-14(12-15)24-20(26)16-7-2-3-8-17(16)23-21(24)30-19-10-9-13(22)11-18(19)25(27)28/h2-12H,1H3
InChIKeyKWOFMLJKORPCBL-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.59
Rot. Bonds5

About 2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one

2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 32678407) has the molecular formula C21H14FN3O4S and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID32678407
Molecular FormulaC21H14FN3O4S
Molecular Weight423.43 g/mol
Exact Mass423.07
IUPAC Name2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(Sc3ccc(F)cc3[N+](=O)[O-])nc3ccccc3c2=O)c1
InChIInChI=1S/C21H14FN3O4S/c1-29-15-6-4-5-14(12-15)24-20(26)16-7-2-3-8-17(16)23-21(24)30-19-10-9-13(22)11-18(19)25(27)28/h2-12H,1H3
InChIKeyKWOFMLJKORPCBL-UHFFFAOYSA-N
XLogP4.59
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
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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Related Compounds

2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one
CID 7963162
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 51365639
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2803998
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3935912
N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16533066
3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 18292230
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2392047
2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one
CID 2573422
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one
CID 2525740

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one (CID 32678407) is 2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one is COc1cccc(-n2c(Sc3ccc(F)cc3[N+](=O)[O-])nc3ccccc3c2=O)c1.
What is the InChIKey of 2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is KWOFMLJKORPCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4S/c1-29-15-6-4-5-14(12-15)24-20(26)16-7-2-3-8-17(16)23-21(24)30-19-10-9-13(22)11-18(19)25(27)28/h2-12H,1H3.
What are the key properties of 2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 423.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-nitrophenyl)sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 32678407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).