2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one

C21H18N2OS — CID 8674808

IUPAC2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
SMILESCCn1c(SCc2ccccc2)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C21H18N2OS/c1-2-23-20(24)18-12-16-10-6-7-11-17(16)13-19(18)22-21(23)25-14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3
InChIKeyYIEJVZUOSUWIAJ-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.86
Rot. Bonds4

About 2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one

2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one (PubChem CID 8674808) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
PubChem CID8674808
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
SMILESCCn1c(SCc2ccccc2)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C21H18N2OS/c1-2-23-20(24)18-12-16-10-6-7-11-17(16)13-19(18)22-21(23)25-14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3
InChIKeyYIEJVZUOSUWIAJ-UHFFFAOYSA-N
XLogP4.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-benzylsulfanyl-3-ethylbenzo[g]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-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one
CID 110878644
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 8674833
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920905
N-carbamoyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8674882
N'-acetyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetohydrazide
CID 8674995
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one (CID 8674808) is 2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one is CCn1c(SCc2ccccc2)nc2cc3ccccc3cc2c1=O.
What is the InChIKey of 2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one?
The InChIKey is YIEJVZUOSUWIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-2-23-20(24)18-12-16-10-6-7-11-17(16)13-19(18)22-21(23)25-14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one?
2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one has a molecular weight of 346.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one is sourced from PubChem (CID 8674808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).