2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one

C26H22N4O4S — CID 42585691

IUPAC2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C26H22N4O4S/c1-16-8-11-18(12-9-16)30-25(31)19-6-4-5-7-20(19)27-26(30)35-15-23-28-24(29-34-23)17-10-13-21(32-2)22(14-17)33-3/h4-14H,15H2,1-3H3
InChIKeyWXEMIZNVQFSBJN-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.05
Rot. Bonds7

About 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one (PubChem CID 42585691) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
PubChem CID42585691
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C26H22N4O4S/c1-16-8-11-18(12-9-16)30-25(31)19-6-4-5-7-20(19)27-26(30)35-15-23-28-24(29-34-23)17-10-13-21(32-2)22(14-17)33-3/h4-14H,15H2,1-3H3
InChIKeyWXEMIZNVQFSBJN-UHFFFAOYSA-N
XLogP5.05
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one with MolForge

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Related Compounds

3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
3-(2-methoxy-5-methylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147411
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 27445068
4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde
CID 46479373
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 29390993
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 36682447
3-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602148
3-(3-chloro-4-methoxyphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 33254165
3-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147414

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one (CID 42585691) is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one is COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one?
The InChIKey is WXEMIZNVQFSBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-16-8-11-18(12-9-16)30-25(31)19-6-4-5-7-20(19)27-26(30)35-15-23-28-24(29-34-23)17-10-13-21(32-2)22(14-17)33-3/h4-14H,15H2,1-3H3.
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one?
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one has a molecular weight of 486.55 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 42585691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).