3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one

C23H19ClN2OS — CID 7227460

IUPAC3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H19ClN2OS/c1-16-5-4-6-18(13-16)15-28-23-25-21-8-3-2-7-20(21)22(27)26(23)14-17-9-11-19(24)12-10-17/h2-13H,14-15H2,1H3
InChIKeyRGYUBZGYSKGNON-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.70
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one

3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 7227460) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID7227460
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H19ClN2OS/c1-16-5-4-6-18(13-16)15-28-23-25-21-8-3-2-7-20(21)22(27)26(23)14-17-9-11-19(24)12-10-17/h2-13H,14-15H2,1H3
InChIKeyRGYUBZGYSKGNON-UHFFFAOYSA-N
XLogP5.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 45459424
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 7227457
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 46925240
6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050402
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 18098591

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one (CID 7227460) is 3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one is Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is RGYUBZGYSKGNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c1-16-5-4-6-18(13-16)15-28-23-25-21-8-3-2-7-20(21)22(27)26(23)14-17-9-11-19(24)12-10-17/h2-13H,14-15H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one?
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 406.94 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 7227460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).