3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one

C27H22N2O2S — CID 155522820

IUPAC3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
SMILESCOc1cccc(CSc2nc3cc4ccccc4cc3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C27H22N2O2S/c1-31-23-13-7-10-20(14-23)18-32-27-28-25-16-22-12-6-5-11-21(22)15-24(25)26(30)29(27)17-19-8-3-2-4-9-19/h2-16H,17-18H2,1H3
InChIKeyYKKBXDWPXDDZHV-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.90
Rot. Bonds6

About 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one

3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one (PubChem CID 155522820) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
PubChem CID155522820
Molecular FormulaC27H22N2O2S
Molecular Weight438.55 g/mol
Exact Mass438.14
IUPAC Name3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
SMILESCOc1cccc(CSc2nc3cc4ccccc4cc3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C27H22N2O2S/c1-31-23-13-7-10-20(14-23)18-32-27-28-25-16-22-12-6-5-11-21(22)15-24(25)26(30)29(27)17-19-8-3-2-4-9-19/h2-16H,17-18H2,1H3
InChIKeyYKKBXDWPXDDZHV-UHFFFAOYSA-N
XLogP5.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one (CID 155522820) is 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one is COc1cccc(CSc2nc3cc4ccccc4cc3c(=O)n2Cc2ccccc2)c1.
What is the InChIKey of 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one?
The InChIKey is YKKBXDWPXDDZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2S/c1-31-23-13-7-10-20(14-23)18-32-27-28-25-16-22-12-6-5-11-21(22)15-24(25)26(30)29(27)17-19-8-3-2-4-9-19/h2-16H,17-18H2,1H3.
What are the key properties of 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one?
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one has a molecular weight of 438.55 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one is sourced from PubChem (CID 155522820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).