2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one

C23H17FN2OS — CID 51365616

IUPAC2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESC=Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H17FN2OS/c1-2-16-7-9-17(10-8-16)15-28-23-25-21-6-4-3-5-20(21)22(27)26(23)19-13-11-18(24)12-14-19/h2-14H,1,15H2
InChIKeyODWBISBCHHAVQN-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.46
Rot. Bonds5

About 2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one

2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one (PubChem CID 51365616) has the molecular formula C23H17FN2OS and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
PubChem CID51365616
Molecular FormulaC23H17FN2OS
Molecular Weight388.47 g/mol
Exact Mass388.10
IUPAC Name2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESC=Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H17FN2OS/c1-2-16-7-9-17(10-8-16)15-28-23-25-21-6-4-3-5-20(21)22(27)26(23)19-13-11-18(24)12-14-19/h2-14H,1,15H2
InChIKeyODWBISBCHHAVQN-UHFFFAOYSA-N
XLogP5.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490278
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one (CID 51365616) is 2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one is C=Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The InChIKey is ODWBISBCHHAVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2OS/c1-2-16-7-9-17(10-8-16)15-28-23-25-21-6-4-3-5-20(21)22(27)26(23)19-13-11-18(24)12-14-19/h2-14H,1,15H2.
What are the key properties of 2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one has a molecular weight of 388.47 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 51365616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).