2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one

C21H21FN2O3S — CID 7803407

IUPAC2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(S[C@H](C)C(=O)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H21FN2O3S/c1-14(19(25)15-8-10-16(22)11-9-15)28-21-23-18-7-4-3-6-17(18)20(26)24(21)12-5-13-27-2/h3-4,6-11,14H,5,12-13H2,1-2H3/t14-/m1/s1
InChIKeyGDOQPUFNDXAJNF-CQSZACIVSA-N
MW400.48 g/mol
LogP3.94
Rot. Bonds8

About 2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one

2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 7803407) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID7803407
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(S[C@H](C)C(=O)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H21FN2O3S/c1-14(19(25)15-8-10-16(22)11-9-15)28-21-23-18-7-4-3-6-17(18)20(26)24(21)12-5-13-27-2/h3-4,6-11,14H,5,12-13H2,1-2H3/t14-/m1/s1
InChIKeyGDOQPUFNDXAJNF-CQSZACIVSA-N
XLogP3.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one with MolForge

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Related Compounds

2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360498
3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
CID 7582777
N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46646864
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
2-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7979141
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7979144
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856965
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide
CID 134037750
N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55423942
2-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856939
2-[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856940

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one (CID 7803407) is 2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(S[C@H](C)C(=O)c2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is GDOQPUFNDXAJNF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-14(19(25)15-8-10-16(22)11-9-15)28-21-23-18-7-4-3-6-17(18)20(26)24(21)12-5-13-27-2/h3-4,6-11,14H,5,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 400.48 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 7803407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).