N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C25H20F3N3O3S — CID 24558856

IUPACN-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)Nc3ccccc3OC(F)F)nc3ccccc3c2=O)cc1F
InChIInChI=1S/C25H20F3N3O3S/c1-14-11-12-16(13-18(14)26)31-23(33)17-7-3-4-8-19(17)30-25(31)35-15(2)22(32)29-20-9-5-6-10-21(20)34-24(27)28/h3-13,15,24H,1-2H3,(H,29,32)
InChIKeySDQQAZNQCVEMHJ-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.55
Rot. Bonds7

About N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 24558856) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID24558856
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC NameN-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)Nc3ccccc3OC(F)F)nc3ccccc3c2=O)cc1F
InChIInChI=1S/C25H20F3N3O3S/c1-14-11-12-16(13-18(14)26)31-23(33)17-7-3-4-8-19(17)30-25(31)35-15(2)22(32)29-20-9-5-6-10-21(20)34-24(27)28/h3-13,15,24H,1-2H3,(H,29,32)
InChIKeySDQQAZNQCVEMHJ-UHFFFAOYSA-N
XLogP5.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43018198
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2081584
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 24619005
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23886561
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 24558855
N-(2,4-difluorophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014223
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743281
N-(2,3-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531873
N-(2,5-dimethylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743285
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16503913
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46617294

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 24558856) is N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is Cc1ccc(-n2c(SC(C)C(=O)Nc3ccccc3OC(F)F)nc3ccccc3c2=O)cc1F.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is SDQQAZNQCVEMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-14-11-12-16(13-18(14)26)31-23(33)17-7-3-4-8-19(17)30-25(31)35-15(2)22(32)29-20-9-5-6-10-21(20)34-24(27)28/h3-13,15,24H,1-2H3,(H,29,32).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 499.51 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 24558856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).