2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one

C24H19FN2O2S — CID 8676237

IUPAC2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
SMILESC[C@H](c1ccccc1)n1c(SCC(=O)c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C24H19FN2O2S/c1-16(17-8-3-2-4-9-17)27-23(29)20-12-5-6-13-21(20)26-24(27)30-15-22(28)18-10-7-11-19(25)14-18/h2-14,16H,15H2,1H3/t16-/m1/s1
InChIKeyBSWDJPZMRMDLBI-MRXNPFEDSA-N
MW418.49 g/mol
LogP5.12
Rot. Bonds6

About 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one

2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one (PubChem CID 8676237) has the molecular formula C24H19FN2O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
PubChem CID8676237
Molecular FormulaC24H19FN2O2S
Molecular Weight418.49 g/mol
Exact Mass418.12
IUPAC Name2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
SMILESC[C@H](c1ccccc1)n1c(SCC(=O)c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C24H19FN2O2S/c1-16(17-8-3-2-4-9-17)27-23(29)20-12-5-6-13-21(20)26-24(27)30-15-22(28)18-10-7-11-19(25)14-18/h2-14,16H,15H2,1H3/t16-/m1/s1
InChIKeyBSWDJPZMRMDLBI-MRXNPFEDSA-N
XLogP5.12
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one with MolForge

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Related Compounds

2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
3-ethyl-2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8675671
methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 8677249
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
3-[(2S)-butan-2-yl]-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2529545
2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one
CID 2415419
N-benzyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118283
N-benzyl-2-[4-oxo-3-[(1R)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118284
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
N-butan-2-yl-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 18076375
2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7500822

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one?
The IUPAC name of 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one (CID 8676237) is 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one is C[C@H](c1ccccc1)n1c(SCC(=O)c2cccc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one?
The InChIKey is BSWDJPZMRMDLBI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H19FN2O2S/c1-16(17-8-3-2-4-9-17)27-23(29)20-12-5-6-13-21(20)26-24(27)30-15-22(28)18-10-7-11-19(25)14-18/h2-14,16H,15H2,1H3/t16-/m1/s1.
What are the key properties of 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one?
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one has a molecular weight of 418.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one is sourced from PubChem (CID 8676237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).