3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one

C22H16FN3O4S — CID 41449781

IUPAC3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C22H16FN3O4S/c1-30-20-11-10-15(26(28)29)12-14(20)13-31-22-24-18-8-4-2-6-16(18)21(27)25(22)19-9-5-3-7-17(19)23/h2-12H,13H2,1H3
InChIKeyISLQSFQRBAEZRS-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.73
Rot. Bonds6

About 3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one

3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 41449781) has the molecular formula C22H16FN3O4S and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID41449781
Molecular FormulaC22H16FN3O4S
Molecular Weight437.45 g/mol
Exact Mass437.08
IUPAC Name3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C22H16FN3O4S/c1-30-20-11-10-15(26(28)29)12-14(20)13-31-22-24-18-8-4-2-6-16(18)21(27)25(22)19-9-5-3-7-17(19)23/h2-12H,13H2,1H3
InChIKeyISLQSFQRBAEZRS-UHFFFAOYSA-N
XLogP4.73
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.73
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-[(2,5-difluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 51365793
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
CID 112774793
3-(2-methoxyphenyl)-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 3968928
3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 42805887
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532474
4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 24562826
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 51365500
3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5135666
3-(2-fluorophenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7846354
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-3-methylquinazolin-4-one
CID 34436853

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 41449781) is 3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one is COc1ccc([N+](=O)[O-])cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is ISLQSFQRBAEZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S/c1-30-20-11-10-15(26(28)29)12-14(20)13-31-22-24-18-8-4-2-6-16(18)21(27)25(22)19-9-5-3-7-17(19)23/h2-12H,13H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one?
3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 437.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 41449781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).