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

C17H16N2OS — CID 136686111

IUPAC2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCCCc2ccccc2)nc2ccccc12
InChIInChI=1S/C17H16N2OS/c20-16-14-10-4-5-11-15(14)18-17(19-16)21-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,18,19,20)
InChIKeyRKBZXWJOXHLBLV-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.65
Rot. Bonds5

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

2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one (PubChem CID 136686111) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one
PubChem CID136686111
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCCCc2ccccc2)nc2ccccc12
InChIInChI=1S/C17H16N2OS/c20-16-14-10-4-5-11-15(14)18-17(19-16)21-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,18,19,20)
InChIKeyRKBZXWJOXHLBLV-UHFFFAOYSA-N
XLogP3.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one (CID 136686111) is 2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one is O=c1[nH]c(SCCCc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one?
The InChIKey is RKBZXWJOXHLBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c20-16-14-10-4-5-11-15(14)18-17(19-16)21-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,18,19,20).
What are the key properties of 2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one?
2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one has a molecular weight of 296.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropylsulfanyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136686111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).