2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide

C25H22FN3O3S — CID 24558844

IUPAC2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C25H22FN3O3S/c1-15-8-11-18(14-21(15)26)29-24(31)20-6-4-5-7-22(20)28-25(29)33-16(2)23(30)27-17-9-12-19(32-3)13-10-17/h4-14,16H,1-3H3,(H,27,30)
InChIKeyYAPJAIXQHOANDQ-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.96
Rot. Bonds6

About 2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide

2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide (PubChem CID 24558844) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
PubChem CID24558844
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C25H22FN3O3S/c1-15-8-11-18(14-21(15)26)29-24(31)20-6-4-5-7-22(20)28-25(29)33-16(2)23(30)27-17-9-12-19(32-3)13-10-17/h4-14,16H,1-3H3,(H,27,30)
InChIKeyYAPJAIXQHOANDQ-UHFFFAOYSA-N
XLogP4.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.96
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-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 24558855
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 24619005
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 24558856
N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46617297
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16503913
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
(2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2126879

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide (CID 24558844) is 2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)cc1.
What is the InChIKey of 2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide?
The InChIKey is YAPJAIXQHOANDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-15-8-11-18(14-21(15)26)29-24(31)20-6-4-5-7-22(20)28-25(29)33-16(2)23(30)27-17-9-12-19(32-3)13-10-17/h4-14,16H,1-3H3,(H,27,30).
What are the key properties of 2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide?
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide has a molecular weight of 463.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 24558844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).