2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one

C17H15FN2OS — CID 2086040

IUPAC2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
SMILESCCSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C17H15FN2OS/c1-2-22-17-19-15-6-4-3-5-14(15)16(21)20(17)11-12-7-9-13(18)10-8-12/h3-10H,2,11H2,1H3
InChIKeyIVYJRMJMPGRPQZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.70
Rot. Bonds4

About 2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one

2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one (PubChem CID 2086040) has the molecular formula C17H15FN2OS and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
PubChem CID2086040
Molecular FormulaC17H15FN2OS
Molecular Weight314.39 g/mol
Exact Mass314.09
IUPAC Name2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
SMILESCCSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C17H15FN2OS/c1-2-22-17-19-15-6-4-3-5-14(15)16(21)20(17)11-12-7-9-13(18)10-8-12/h3-10H,2,11H2,1H3
InChIKeyIVYJRMJMPGRPQZ-UHFFFAOYSA-N
XLogP3.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4587733
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2086713
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2531105
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
(2R)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2618889
2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2084922
3-[(4-fluorophenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4234378
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
3-[(4-fluorophenyl)methyl]-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 7225921

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one (CID 2086040) is 2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one is CCSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
The InChIKey is IVYJRMJMPGRPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS/c1-2-22-17-19-15-6-4-3-5-14(15)16(21)20(17)11-12-7-9-13(18)10-8-12/h3-10H,2,11H2,1H3.
What are the key properties of 2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one has a molecular weight of 314.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 2086040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).