3-(3-phenylsulfanylpropyl)quinazolin-4-one

C17H16N2OS — CID 7285520

IUPAC3-(3-phenylsulfanylpropyl)quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCSc1ccccc1
InChIInChI=1S/C17H16N2OS/c20-17-15-9-4-5-10-16(15)18-13-19(17)11-6-12-21-14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2
InChIKeyBQVLSPRUUFTUOZ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.58
Rot. Bonds5

About 3-(3-phenylsulfanylpropyl)quinazolin-4-one

3-(3-phenylsulfanylpropyl)quinazolin-4-one (PubChem CID 7285520) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-(3-phenylsulfanylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-phenylsulfanylpropyl)quinazolin-4-one
PubChem CID7285520
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name3-(3-phenylsulfanylpropyl)quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCSc1ccccc1
InChIInChI=1S/C17H16N2OS/c20-17-15-9-4-5-10-16(15)18-13-19(17)11-6-12-21-14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2
InChIKeyBQVLSPRUUFTUOZ-UHFFFAOYSA-N
XLogP3.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
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 3-(3-phenylsulfanylpropyl)quinazolin-4-one?
The IUPAC name of 3-(3-phenylsulfanylpropyl)quinazolin-4-one (CID 7285520) is 3-(3-phenylsulfanylpropyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-phenylsulfanylpropyl)quinazolin-4-one?
The canonical SMILES for 3-(3-phenylsulfanylpropyl)quinazolin-4-one is O=c1c2ccccc2ncn1CCCSc1ccccc1.
What is the InChIKey of 3-(3-phenylsulfanylpropyl)quinazolin-4-one?
The InChIKey is BQVLSPRUUFTUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c20-17-15-9-4-5-10-16(15)18-13-19(17)11-6-12-21-14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2.
What are the key properties of 3-(3-phenylsulfanylpropyl)quinazolin-4-one?
3-(3-phenylsulfanylpropyl)quinazolin-4-one has a molecular weight of 296.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylsulfanylpropyl)quinazolin-4-one is sourced from PubChem (CID 7285520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).