[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate

C17H16N2O5S — CID 18737613

IUPAC[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate
SMILESCCS(=O)(=O)On1c(-c2ccc(OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C17H16N2O5S/c1-3-25(21,22)24-19-16(12-8-10-13(23-2)11-9-12)18-15-7-5-4-6-14(15)17(19)20/h4-11H,3H2,1-2H3
InChIKeyQQCWDXXYPYUHBK-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.85
Rot. Bonds5

About [2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate

[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate (PubChem CID 18737613) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate
PubChem CID18737613
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate
SMILESCCS(=O)(=O)On1c(-c2ccc(OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C17H16N2O5S/c1-3-25(21,22)24-19-16(12-8-10-13(23-2)11-9-12)18-15-7-5-4-6-14(15)17(19)20/h4-11H,3H2,1-2H3
InChIKeyQQCWDXXYPYUHBK-UHFFFAOYSA-N
XLogP1.85
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-2-phenylquinazolin-4-one
CID 708934
2-(4-methoxyphenyl)-3-pyridin-4-ylquinazolin-4-one
CID 829457
3-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylphenyl)quinazolin-4-one
CID 17035993
3-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3534114
[4-(3-ethyl-4-oxoquinazolin-2-yl)phenyl] acetate
CID 118509700
3-[5-(4-ethoxyphenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2010216
3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2024284
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 142655013
2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one
CID 2041529
3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2004073
3-ethyl-2-phenylquinazolin-4-one
CID 12626608
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2014020

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate?
The IUPAC name of [2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate (CID 18737613) is [2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate.
What is the SMILES notation for [2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate?
The canonical SMILES for [2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate is CCS(=O)(=O)On1c(-c2ccc(OC)cc2)nc2ccccc2c1=O.
What is the InChIKey of [2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate?
The InChIKey is QQCWDXXYPYUHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-3-25(21,22)24-19-16(12-8-10-13(23-2)11-9-12)18-15-7-5-4-6-14(15)17(19)20/h4-11H,3H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate?
[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate has a molecular weight of 360.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl] ethanesulfonate is sourced from PubChem (CID 18737613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).