N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C23H16F3N3O2S — CID 55416975

IUPACN-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C23H16F3N3O2S/c1-13(21(30)28-20-16(25)9-6-10-17(20)26)32-23-27-18-11-4-2-7-14(18)22(31)29(23)19-12-5-3-8-15(19)24/h2-13H,1H3,(H,28,30)
InChIKeyCIXQEPCDLWMHDL-UHFFFAOYSA-N
MW455.46 g/mol
LogP4.92
Rot. Bonds5

About N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 55416975) has the molecular formula C23H16F3N3O2S and a molecular weight of 455.46 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID55416975
Molecular FormulaC23H16F3N3O2S
Molecular Weight455.46 g/mol
Exact Mass455.09
IUPAC NameN-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C23H16F3N3O2S/c1-13(21(30)28-20-16(25)9-6-10-17(20)26)32-23-27-18-11-4-2-7-14(18)22(31)29(23)19-12-5-3-8-15(19)24/h2-13H,1H3,(H,28,30)
InChIKeyCIXQEPCDLWMHDL-UHFFFAOYSA-N
XLogP4.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
N-(2,6-difluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18091213
N-(2,6-dimethylphenyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014229
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23886561
(2R)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2615492
(2S)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 2439456
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 4817487
N-(3-ethoxypropyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55526065
(2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2586102
(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7438596
(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2095646
N-(4-acetamidophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 16533624

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 55416975) is N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CC(Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is CIXQEPCDLWMHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2S/c1-13(21(30)28-20-16(25)9-6-10-17(20)26)32-23-27-18-11-4-2-7-14(18)22(31)29(23)19-12-5-3-8-15(19)24/h2-13H,1H3,(H,28,30).
What are the key properties of N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 455.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 55416975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).