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

C22H21N3O4S — CID 31803050

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCc3cc(C)no3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C22H21N3O4S/c1-14-10-16(29-24-14)13-30-22-23-18-7-5-4-6-17(18)21(26)25(22)12-15-8-9-19(27-2)20(11-15)28-3/h4-11H,12-13H2,1-3H3
InChIKeyASLIBTODRCALGK-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.05
Rot. Bonds7

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

3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 31803050) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one
PubChem CID31803050
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCc3cc(C)no3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C22H21N3O4S/c1-14-10-16(29-24-14)13-30-22-23-18-7-5-4-6-17(18)21(26)25(22)12-15-8-9-19(27-2)20(11-15)28-3/h4-11H,12-13H2,1-3H3
InChIKeyASLIBTODRCALGK-UHFFFAOYSA-N
XLogP4.05
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 18098591
3-[(3,4-dimethoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 55504943
methyl 2-[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 9380462
2-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55862177
3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 17447474
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
3-[(4-methoxyphenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31057143
3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 5305561
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 38872873
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3245246

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one (CID 31803050) is 3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one is COc1ccc(Cn2c(SCc3cc(C)no3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is ASLIBTODRCALGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-10-16(29-24-14)13-30-22-23-18-7-5-4-6-17(18)21(26)25(22)12-15-8-9-19(27-2)20(11-15)28-3/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one?
3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 423.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 31803050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).