3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one

C25H23N3OS — CID 46886146

IUPAC3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one
SMILESCSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H23N3OS/c1-30-25-27-23-15-14-21(26-16-8-13-19-9-4-2-5-10-19)17-22(23)24(29)28(25)18-20-11-6-3-7-12-20/h2-15,17,26H,16,18H2,1H3/b13-8+
InChIKeyVMIJGQFUANOIAC-MDWZMJQESA-N
MW413.55 g/mol
LogP5.29
Rot. Bonds7

About 3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one

3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one (PubChem CID 46886146) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one
PubChem CID46886146
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one
SMILESCSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H23N3OS/c1-30-25-27-23-15-14-21(26-16-8-13-19-9-4-2-5-10-19)17-22(23)24(29)28(25)18-20-11-6-3-7-12-20/h2-15,17,26H,16,18H2,1H3/b13-8+
InChIKeyVMIJGQFUANOIAC-MDWZMJQESA-N
XLogP5.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one with MolForge

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Related Compounds

3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one
CID 5471980
3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one
CID 46886544
3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 3274004
3-(imidazol-1-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]aniline
CID 6474849
1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea
CID 1174061
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 145412381
N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 112780266
N-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]benzamide
CID 1456531
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134151852
2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 2980769

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one (CID 46886146) is 3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one is CSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one?
The InChIKey is VMIJGQFUANOIAC-MDWZMJQESA-N. The full InChI is InChI=1S/C25H23N3OS/c1-30-25-27-23-15-14-21(26-16-8-13-19-9-4-2-5-10-19)17-22(23)24(29)28(25)18-20-11-6-3-7-12-20/h2-15,17,26H,16,18H2,1H3/b13-8+.
What are the key properties of 3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one?
3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one has a molecular weight of 413.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one is sourced from PubChem (CID 46886146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).