2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one

C16H14N2O2S — CID 135417113

IUPAC2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCCOc2ccccc2)nc2ccccc12
InChIInChI=1S/C16H14N2O2S/c19-15-13-8-4-5-9-14(13)17-16(18-15)21-11-10-20-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18,19)
InChIKeyIXGWSUXVILNCAV-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.09
Rot. Bonds5

About 2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one

2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one (PubChem CID 135417113) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one
PubChem CID135417113
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCCOc2ccccc2)nc2ccccc12
InChIInChI=1S/C16H14N2O2S/c19-15-13-8-4-5-9-14(13)17-16(18-15)21-11-10-20-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18,19)
InChIKeyIXGWSUXVILNCAV-UHFFFAOYSA-N
XLogP3.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one (CID 135417113) is 2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one is O=c1[nH]c(SCCOc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one?
The InChIKey is IXGWSUXVILNCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15-13-8-4-5-9-14(13)17-16(18-15)21-11-10-20-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18,19).
What are the key properties of 2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one?
2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one has a molecular weight of 298.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135417113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).