3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium

C22H25FN3O2S+ — CID 7582777

IUPAC3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1CCC[NH+](C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2S/c1-15(20(27)16-9-11-17(23)12-10-16)29-22-24-19-8-5-4-7-18(19)21(28)26(22)14-6-13-25(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3/p+1/t15-/m1/s1
InChIKeyWGXPFPLKFCSWFU-OAHLLOKOSA-O
MW414.53 g/mol
LogP2.43
Rot. Bonds8

About 3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium

3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium (PubChem CID 7582777) has the molecular formula C22H25FN3O2S+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
PubChem CID7582777
Molecular FormulaC22H25FN3O2S+
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1CCC[NH+](C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2S/c1-15(20(27)16-9-11-17(23)12-10-16)29-22-24-19-8-5-4-7-18(19)21(28)26(22)14-6-13-25(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3/p+1/t15-/m1/s1
InChIKeyWGXPFPLKFCSWFU-OAHLLOKOSA-O
XLogP2.43
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360498
dimethyl-[3-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfanylquinazolin-3-yl]propyl]azanium
CID 9374232
dimethyl-[3-[4-oxo-2-[(2S)-1-oxo-1-(propylamino)propan-2-yl]sulfanylquinazolin-3-yl]propyl]azanium
CID 9374281
dimethyl-[3-[2-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 9374175
3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
CID 7582870
3-(2-methylpropyl)-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 3635647
3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 43023378
2-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 9329967
(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577379

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium?
The IUPAC name of 3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium (CID 7582777) is 3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium is C[C@@H](Sc1nc2ccccc2c(=O)n1CCC[NH+](C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium?
The InChIKey is WGXPFPLKFCSWFU-OAHLLOKOSA-O. The full InChI is InChI=1S/C22H24FN3O2S/c1-15(20(27)16-9-11-17(23)12-10-16)29-22-24-19-8-5-4-7-18(19)21(28)26(22)14-6-13-25(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3/p+1/t15-/m1/s1.
What are the key properties of 3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium?
3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium has a molecular weight of 414.53 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium is sourced from PubChem (CID 7582777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).