2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one

C18H15N3OS — CID 10903336

IUPAC2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C18H15N3OS/c1-23-18-20-16-12-6-5-11-15(16)17(22)21(18)19-13-7-10-14-8-3-2-4-9-14/h2-13H,1H3/b10-7+,19-13+
InChIKeyKGGAXTFQYMLLEI-CIOYMBLNSA-N
MW321.41 g/mol
LogP3.67
Rot. Bonds4

About 2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one

2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one (PubChem CID 10903336) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
PubChem CID10903336
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C18H15N3OS/c1-23-18-20-16-12-6-5-11-15(16)17(22)21(18)19-13-7-10-14-8-3-2-4-9-14/h2-13H,1H3/b10-7+,19-13+
InChIKeyKGGAXTFQYMLLEI-CIOYMBLNSA-N
XLogP3.67
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
The IUPAC name of 2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one (CID 10903336) is 2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
The canonical SMILES for 2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one is CSc1nc2ccccc2c(=O)n1/N=C/C=C/c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
The InChIKey is KGGAXTFQYMLLEI-CIOYMBLNSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-23-18-20-16-12-6-5-11-15(16)17(22)21(18)19-13-7-10-14-8-3-2-4-9-14/h2-13H,1H3/b10-7+,19-13+.
What are the key properties of 2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one has a molecular weight of 321.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one is sourced from PubChem (CID 10903336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).