3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one

C13H11N3OS — CID 135838233

IUPAC3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one
SMILESCSc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1
InChIInChI=1S/C13H11N3OS/c1-18-8-4-2-7-3-5-10-11(9(7)6-8)12(17)16-13(14)15-10/h2-6H,1H3,(H3,14,15,16,17)
InChIKeyQNALDPHARCAOIP-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.38
Rot. Bonds1

About 3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one

3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one (PubChem CID 135838233) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one
PubChem CID135838233
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one
SMILESCSc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1
InChIInChI=1S/C13H11N3OS/c1-18-8-4-2-7-3-5-10-11(9(7)6-8)12(17)16-13(14)15-10/h2-6H,1H3,(H3,14,15,16,17)
InChIKeyQNALDPHARCAOIP-UHFFFAOYSA-N
XLogP2.38
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one (CID 135838233) is 3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one is CSc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1.
What is the InChIKey of 3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one?
The InChIKey is QNALDPHARCAOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-18-8-4-2-7-3-5-10-11(9(7)6-8)12(17)16-13(14)15-10/h2-6H,1H3,(H3,14,15,16,17).
What are the key properties of 3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one?
3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one has a molecular weight of 257.32 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-methylsulfanyl-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).