3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one

C21H20N4O3S — CID 55531041

IUPAC3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SC(C)c3nc(C)no3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-13(19-22-14(2)24-28-19)29-21-23-18-7-5-4-6-17(18)20(26)25(21)12-15-8-10-16(27-3)11-9-15/h4-11,13H,12H2,1-3H3
InChIKeyJWVMDFYUCVRVIB-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.00
Rot. Bonds6

About 3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one

3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 55531041) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID55531041
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SC(C)c3nc(C)no3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-13(19-22-14(2)24-28-19)29-21-23-18-7-5-4-6-17(18)20(26)25(21)12-15-8-10-16(27-3)11-9-15/h4-11,13H,12H2,1-3H3
InChIKeyJWVMDFYUCVRVIB-UHFFFAOYSA-N
XLogP4.00
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-[(4-methoxyphenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31057143
2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55862178
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 1414598
methyl 2-[4-oxo-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-3-yl]acetate
CID 42948055
2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 95382872
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 38872873
2-cyclopentylsulfanyl-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 60620109
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
2-(2-ethoxyethylsulfanyl)-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 8634246
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (CID 55531041) is 3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is COc1ccc(Cn2c(SC(C)c3nc(C)no3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is JWVMDFYUCVRVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13(19-22-14(2)24-28-19)29-21-23-18-7-5-4-6-17(18)20(26)25(21)12-15-8-10-16(27-3)11-9-15/h4-11,13H,12H2,1-3H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 408.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 55531041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).