3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one

C26H26N2O4S — CID 134151852

IUPAC3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cc(CSc2nc3ccc(C)cc3c(=O)n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H26N2O4S/c1-17-10-11-21-20(12-17)25(29)28(15-18-8-6-5-7-9-18)26(27-21)33-16-19-13-22(30-2)24(32-4)23(14-19)31-3/h5-14H,15-16H2,1-4H3
InChIKeyAGKNXKOPENBUQA-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.07
Rot. Bonds8

About 3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one

3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 134151852) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID134151852
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cc(CSc2nc3ccc(C)cc3c(=O)n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H26N2O4S/c1-17-10-11-21-20(12-17)25(29)28(15-18-8-6-5-7-9-18)26(27-21)33-16-19-13-22(30-2)24(32-4)23(14-19)31-3/h5-14H,15-16H2,1-4H3
InChIKeyAGKNXKOPENBUQA-UHFFFAOYSA-N
XLogP5.07
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)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

3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one
CID 46886544
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 5305561
3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31803050
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
3-benzyl-2-benzylsulfanyl-6-[2-(diethylamino)ethoxy]quinazolin-4-one
CID 162670237
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98484425

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one (CID 134151852) is 3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one is COc1cc(CSc2nc3ccc(C)cc3c(=O)n2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is AGKNXKOPENBUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-17-10-11-21-20(12-17)25(29)28(15-18-8-6-5-7-9-18)26(27-21)33-16-19-13-22(30-2)24(32-4)23(14-19)31-3/h5-14H,15-16H2,1-4H3.
What are the key properties of 3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one?
3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 462.57 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 134151852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).