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

C25H19ClN4O2S — CID 38833466

IUPAC3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3-c3cccc(Cl)c3C)o2)cc1
InChIInChI=1S/C25H19ClN4O2S/c1-15-10-12-17(13-11-15)23-29-28-22(32-23)14-33-25-27-20-8-4-3-6-18(20)24(31)30(25)21-9-5-7-19(26)16(21)2/h3-13H,14H2,1-2H3
InChIKeyGHYZPEAAYYBBPV-UHFFFAOYSA-N
MW474.97 g/mol
LogP6.00
Rot. Bonds5

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

3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 38833466) has the molecular formula C25H19ClN4O2S and a molecular weight of 474.97 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
PubChem CID38833466
Molecular FormulaC25H19ClN4O2S
Molecular Weight474.97 g/mol
Exact Mass474.09
IUPAC Name3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3-c3cccc(Cl)c3C)o2)cc1
InChIInChI=1S/C25H19ClN4O2S/c1-15-10-12-17(13-11-15)23-29-28-22(32-23)14-33-25-27-20-8-4-3-6-18(20)24(31)30(25)21-9-5-7-19(26)16(21)2/h3-13H,14H2,1-2H3
InChIKeyGHYZPEAAYYBBPV-UHFFFAOYSA-N
XLogP6.00
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(3,5-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602157
3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38827455
3-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602148
3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2647350
3-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 29252167
3-cyclopropyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38838885
3-(3-methylbutyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833095
3-(2-ethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 8665814
3-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18085424
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16532747
3-(3-methoxypropyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833214
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112779640

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one (CID 38833466) is 3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one is Cc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3-c3cccc(Cl)c3C)o2)cc1.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is GHYZPEAAYYBBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2S/c1-15-10-12-17(13-11-15)23-29-28-22(32-23)14-33-25-27-20-8-4-3-6-18(20)24(31)30(25)21-9-5-7-19(26)16(21)2/h3-13H,14H2,1-2H3.
What are the key properties of 3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?
3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 474.97 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 38833466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).