3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one

C25H19IN2O2S — CID 5471980

IUPAC3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one
SMILESO=C(/C=C/c1ccccc1)CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H19IN2O2S/c26-20-12-14-23-22(15-20)24(30)28(16-19-9-5-2-6-10-19)25(27-23)31-17-21(29)13-11-18-7-3-1-4-8-18/h1-15H,16-17H2/b13-11+
InChIKeyAXOKETWOQOGBPQ-ACCUITESSA-N
MW538.41 g/mol
LogP5.42
Rot. Bonds7

About 3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one

3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one (PubChem CID 5471980) has the molecular formula C25H19IN2O2S and a molecular weight of 538.41 g/mol. Its IUPAC name is 3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one
PubChem CID5471980
Molecular FormulaC25H19IN2O2S
Molecular Weight538.41 g/mol
Exact Mass538.02
IUPAC Name3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one
SMILESO=C(/C=C/c1ccccc1)CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H19IN2O2S/c26-20-12-14-23-22(15-20)24(30)28(16-19-9-5-2-6-10-19)25(27-23)31-17-21(29)13-11-18-7-3-1-4-8-18/h1-15H,16-17H2/b13-11+
InChIKeyAXOKETWOQOGBPQ-ACCUITESSA-N
XLogP5.42
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.41
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 3274004
3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one
CID 135426744
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
2-(3-ethyl-6-iodo-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1214252
2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 2980769
3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one
CID 46886544
3-benzyl-2-methylsulfanyl-6-[[(E)-3-phenylprop-2-enyl]amino]quinazolin-4-one
CID 46886146
3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one
CID 3313252
3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7855351
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one (CID 5471980) is 3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one is O=C(/C=C/c1ccccc1)CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one?
The InChIKey is AXOKETWOQOGBPQ-ACCUITESSA-N. The full InChI is InChI=1S/C25H19IN2O2S/c26-20-12-14-23-22(15-20)24(30)28(16-19-9-5-2-6-10-19)25(27-23)31-17-21(29)13-11-18-7-3-1-4-8-18/h1-15H,16-17H2/b13-11+.
What are the key properties of 3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one?
3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one has a molecular weight of 538.41 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 5471980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).