2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one

C18H16N2O2S — CID 135517744

IUPAC2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one
SMILESO=C(CCCSc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C18H16N2O2S/c21-16(13-7-2-1-3-8-13)11-6-12-23-18-19-15-10-5-4-9-14(15)17(22)20-18/h1-5,7-10H,6,11-12H2,(H,19,20,22)
InChIKeyGRGPQXWXGCYDSF-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.68
Rot. Bonds6

About 2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one

2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one (PubChem CID 135517744) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one
PubChem CID135517744
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one
SMILESO=C(CCCSc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C18H16N2O2S/c21-16(13-7-2-1-3-8-13)11-6-12-23-18-19-15-10-5-4-9-14(15)17(22)20-18/h1-5,7-10H,6,11-12H2,(H,19,20,22)
InChIKeyGRGPQXWXGCYDSF-UHFFFAOYSA-N
XLogP3.68
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.68
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-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one (CID 135517744) is 2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one is O=C(CCCSc1nc2ccccc2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one?
The InChIKey is GRGPQXWXGCYDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c21-16(13-7-2-1-3-8-13)11-6-12-23-18-19-15-10-5-4-9-14(15)17(22)20-18/h1-5,7-10H,6,11-12H2,(H,19,20,22).
What are the key properties of 2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one?
2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one has a molecular weight of 324.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-4-phenylbutyl)sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135517744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).