2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one

C18H16N2OS — CID 704300

IUPAC2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C18H16N2OS/c1-2-12-20-17(21)15-10-6-7-11-16(15)19-18(20)22-13-14-8-4-3-5-9-14/h2-11H,1,12-13H2
InChIKeyZFWPMFPKWCELRI-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.87
Rot. Bonds5

About 2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one

2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 704300) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID704300
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C18H16N2OS/c1-2-12-20-17(21)15-10-6-7-11-16(15)19-18(20)22-13-14-8-4-3-5-9-14/h2-11H,1,12-13H2
InChIKeyZFWPMFPKWCELRI-UHFFFAOYSA-N
XLogP3.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one (CID 704300) is 2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is ZFWPMFPKWCELRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-2-12-20-17(21)15-10-6-7-11-16(15)19-18(20)22-13-14-8-4-3-5-9-14/h2-11H,1,12-13H2.
What are the key properties of 2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one?
2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 308.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 704300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).