3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one

C24H21FN2OS — CID 7846312

IUPAC3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
SMILESCCc1ccc(-n2c(S[C@@H](C)c3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H21FN2OS/c1-3-17-8-14-20(15-9-17)27-23(28)21-6-4-5-7-22(21)26-24(27)29-16(2)18-10-12-19(25)13-11-18/h4-16H,3H2,1-2H3/t16-/m0/s1
InChIKeyPIMAILOHXGRGRH-INIZCTEOSA-N
MW404.51 g/mol
LogP5.94
Rot. Bonds5

About 3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one

3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one (PubChem CID 7846312) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
PubChem CID7846312
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
SMILESCCc1ccc(-n2c(S[C@@H](C)c3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H21FN2OS/c1-3-17-8-14-20(15-9-17)27-23(28)21-6-4-5-7-22(21)26-24(27)29-16(2)18-10-12-19(25)13-11-18/h4-16H,3H2,1-2H3/t16-/m0/s1
InChIKeyPIMAILOHXGRGRH-INIZCTEOSA-N
XLogP5.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
CID 46634448
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638342
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2605057
3-(4-ethylphenyl)-2-(1,2-oxazol-5-ylmethylsulfanyl)quinazolin-4-one
CID 154799020
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one
CID 9408090

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one (CID 7846312) is 3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one is CCc1ccc(-n2c(S[C@@H](C)c3ccc(F)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is PIMAILOHXGRGRH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-3-17-8-14-20(15-9-17)27-23(28)21-6-4-5-7-22(21)26-24(27)29-16(2)18-10-12-19(25)13-11-18/h4-16H,3H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one?
3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 404.51 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 7846312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).