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

C21H16FN3OS — CID 51365215

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(F)cc2)n1Cc1cccnc1
InChIInChI=1S/C21H16FN3OS/c22-17-9-7-15(8-10-17)14-27-21-24-19-6-2-1-5-18(19)20(26)25(21)13-16-4-3-11-23-12-16/h1-12H,13-14H2
InChIKeyDPMJPSGZSNFOLO-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.27
Rot. Bonds5

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

2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one (PubChem CID 51365215) has the molecular formula C21H16FN3OS and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
PubChem CID51365215
Molecular FormulaC21H16FN3OS
Molecular Weight377.44 g/mol
Exact Mass377.10
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(F)cc2)n1Cc1cccnc1
InChIInChI=1S/C21H16FN3OS/c22-17-9-7-15(8-10-17)14-27-21-24-19-6-2-1-5-18(19)20(26)25(21)13-16-4-3-11-23-12-16/h1-12H,13-14H2
InChIKeyDPMJPSGZSNFOLO-UHFFFAOYSA-N
XLogP4.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365218
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 52709325
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4587733
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-amino-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 53366599
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 55475917
6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050250
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
N,N-bis(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734504

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one (CID 51365215) is 2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc(F)cc2)n1Cc1cccnc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The InChIKey is DPMJPSGZSNFOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS/c22-17-9-7-15(8-10-17)14-27-21-24-19-6-2-1-5-18(19)20(26)25(21)13-16-4-3-11-23-12-16/h1-12H,13-14H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one has a molecular weight of 377.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 51365215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).