3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one

C27H23N3O3S — CID 46297542

IUPAC3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N3O3S/c1-17-8-10-19(11-9-17)25-28-24(18(2)33-25)16-34-27-29-23-7-5-4-6-22(23)26(31)30(27)20-12-14-21(32-3)15-13-20/h4-15H,16H2,1-3H3
InChIKeyDPEMXKNOYITLTH-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.96
Rot. Bonds6

About 3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one

3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 46297542) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
PubChem CID46297542
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N3O3S/c1-17-8-10-19(11-9-17)25-28-24(18(2)33-25)16-34-27-29-23-7-5-4-6-22(23)26(31)30(27)20-12-14-21(32-3)15-13-20/h4-15H,16H2,1-3H3
InChIKeyDPEMXKNOYITLTH-UHFFFAOYSA-N
XLogP5.96
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 46297619
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 46297652
3-ethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46297490
3-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602148
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
3-(3,5-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602157
3-cyclopentyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 16611488
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 40578944
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
3-[(3,4-dimethoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 55504943
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one (CID 46297542) is 3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one is COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)oc3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is DPEMXKNOYITLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-17-8-10-19(11-9-17)25-28-24(18(2)33-25)16-34-27-29-23-7-5-4-6-22(23)26(31)30(27)20-12-14-21(32-3)15-13-20/h4-15H,16H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one?
3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 469.57 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 46297542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).