3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one

C26H24N2O3S — CID 3305667

IUPAC3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
SMILESCOc1ccccc1-n1c(SCC(=O)c2cc(C)c(C)cc2C)nc2ccccc2c1=O
InChIInChI=1S/C26H24N2O3S/c1-16-13-18(3)20(14-17(16)2)23(29)15-32-26-27-21-10-6-5-9-19(21)25(30)28(26)22-11-7-8-12-24(22)31-4/h5-14H,15H2,1-4H3
InChIKeyVYXVIVUHYBQDNN-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.29
Rot. Bonds6

About 3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one

3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one (PubChem CID 3305667) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
PubChem CID3305667
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
SMILESCOc1ccccc1-n1c(SCC(=O)c2cc(C)c(C)cc2C)nc2ccccc2c1=O
InChIInChI=1S/C26H24N2O3S/c1-16-13-18(3)20(14-17(16)2)23(29)15-32-26-27-21-10-6-5-9-19(21)25(30)28(26)22-11-7-8-12-24(22)31-4/h5-14H,15H2,1-4H3
InChIKeyVYXVIVUHYBQDNN-UHFFFAOYSA-N
XLogP5.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 2467319
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
ethyl N-[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7456479
3-(2,4-difluorophenyl)-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24618176
3-(3,4-dimethoxyphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4815113
3-(2,5-dimethoxyphenyl)-2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2559699
2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41001240
N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 25481798
methyl 2-[[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2961773
2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2609797
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 41449301
N-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35657298

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one (CID 3305667) is 3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one is COc1ccccc1-n1c(SCC(=O)c2cc(C)c(C)cc2C)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is VYXVIVUHYBQDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-16-13-18(3)20(14-17(16)2)23(29)15-32-26-27-21-10-6-5-9-19(21)25(30)28(26)22-11-7-8-12-24(22)31-4/h5-14H,15H2,1-4H3.
What are the key properties of 3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 444.56 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 3305667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).