N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C24H19ClFN3O3S — CID 16533066

IUPACN-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1cccc(-n2c(SC(C)C(=O)Nc3ccc(F)cc3Cl)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H19ClFN3O3S/c1-14(22(30)27-21-11-10-15(26)12-19(21)25)33-24-28-20-9-4-3-8-18(20)23(31)29(24)16-6-5-7-17(13-16)32-2/h3-14H,1-2H3,(H,27,30)
InChIKeyHLFVTBLRWMBEII-UHFFFAOYSA-N
MW483.95 g/mol
LogP5.31
Rot. Bonds6

About N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 16533066) has the molecular formula C24H19ClFN3O3S and a molecular weight of 483.95 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID16533066
Molecular FormulaC24H19ClFN3O3S
Molecular Weight483.95 g/mol
Exact Mass483.08
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1cccc(-n2c(SC(C)C(=O)Nc3ccc(F)cc3Cl)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H19ClFN3O3S/c1-14(22(30)27-21-11-10-15(26)12-19(21)25)33-24-28-20-9-4-3-8-18(20)23(31)29(24)16-6-5-7-17(13-16)32-2/h3-14H,1-2H3,(H,27,30)
InChIKeyHLFVTBLRWMBEII-UHFFFAOYSA-N
XLogP5.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
N-(2,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 4282090
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2081584
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46616970
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2430121
N-(2,4-difluorophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014223
(2S)-N-cyclopentyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631950
3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 18292230
N-(3,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43018198
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23886561
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42968797
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 51365639

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 16533066) is N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COc1cccc(-n2c(SC(C)C(=O)Nc3ccc(F)cc3Cl)nc3ccccc3c2=O)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is HLFVTBLRWMBEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O3S/c1-14(22(30)27-21-11-10-15(26)12-19(21)25)33-24-28-20-9-4-3-8-18(20)23(31)29(24)16-6-5-7-17(13-16)32-2/h3-14H,1-2H3,(H,27,30).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 483.95 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 16533066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).