3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one

C28H17FN2O3S — CID 3966671

IUPAC3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1cc(CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c2c(ccc3ccccc32)o1
InChIInChI=1S/C28H17FN2O3S/c29-21-10-4-6-12-23(21)31-27(33)20-9-3-5-11-22(20)30-28(31)35-16-18-15-25(32)34-24-14-13-17-7-1-2-8-19(17)26(18)24/h1-15H,16H2
InChIKeyWUWZZECOLZDJMM-UHFFFAOYSA-N
MW480.52 g/mol
LogP6.08
Rot. Bonds4

About 3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one

3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 3966671) has the molecular formula C28H17FN2O3S and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
PubChem CID3966671
Molecular FormulaC28H17FN2O3S
Molecular Weight480.52 g/mol
Exact Mass480.09
IUPAC Name3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1cc(CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c2c(ccc3ccccc32)o1
InChIInChI=1S/C28H17FN2O3S/c29-21-10-4-6-12-23(21)31-27(33)20-9-3-5-11-22(20)30-28(31)35-16-18-15-25(32)34-24-14-13-17-7-1-2-8-19(17)26(18)24/h1-15H,16H2
InChIKeyWUWZZECOLZDJMM-UHFFFAOYSA-N
XLogP6.08
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3917388
N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16532498
3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3505300
1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2411049
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
3-(2-fluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2651780
3-(2-fluorophenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7846354
1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 9103245
2-[(2,5-difluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 51365793
3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3626091
7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 42015452
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 3999757

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one (CID 3966671) is 3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one is O=c1cc(CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c2c(ccc3ccccc32)o1.
What is the InChIKey of 3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is WUWZZECOLZDJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17FN2O3S/c29-21-10-4-6-12-23(21)31-27(33)20-9-3-5-11-22(20)30-28(31)35-16-18-15-25(32)34-24-14-13-17-7-1-2-8-19(17)26(18)24/h1-15H,16H2.
What are the key properties of 3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 480.52 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 3966671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).