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

C14H13N3OS — CID 135838213

IUPAC3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one
SMILESCCSc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1
InChIInChI=1S/C14H13N3OS/c1-2-19-9-5-3-8-4-6-11-12(10(8)7-9)13(18)17-14(15)16-11/h3-7H,2H2,1H3,(H3,15,16,17,18)
InChIKeyPJSBCIHMLNHQOJ-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.77
Rot. Bonds2

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

3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one (PubChem CID 135838213) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one
PubChem CID135838213
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one
SMILESCCSc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1
InChIInChI=1S/C14H13N3OS/c1-2-19-9-5-3-8-4-6-11-12(10(8)7-9)13(18)17-14(15)16-11/h3-7H,2H2,1H3,(H3,15,16,17,18)
InChIKeyPJSBCIHMLNHQOJ-UHFFFAOYSA-N
XLogP2.77
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one (CID 135838213) is 3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one is CCSc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1.
What is the InChIKey of 3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one?
The InChIKey is PJSBCIHMLNHQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-2-19-9-5-3-8-4-6-11-12(10(8)7-9)13(18)17-14(15)16-11/h3-7H,2H2,1H3,(H3,15,16,17,18).
What are the key properties of 3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one?
3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one has a molecular weight of 271.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-ethylsulfanyl-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).