3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one

C26H26N2O5S — CID 3462094

IUPAC3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one
SMILESCCOc1ccc(OCCSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H26N2O5S/c1-4-32-19-10-12-20(13-11-19)33-15-16-34-26-27-22-8-6-5-7-21(22)25(29)28(26)18-9-14-23(30-2)24(17-18)31-3/h5-14,17H,4,15-16H2,1-3H3
InChIKeyQXUQKELLRRNODQ-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.97
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one

3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one (PubChem CID 3462094) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one
PubChem CID3462094
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one
SMILESCCOc1ccc(OCCSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H26N2O5S/c1-4-32-19-10-12-20(13-11-19)33-15-16-34-26-27-22-8-6-5-7-21(22)25(29)28(26)18-9-14-23(30-2)24(17-18)31-3/h5-14,17H,4,15-16H2,1-3H3
InChIKeyQXUQKELLRRNODQ-UHFFFAOYSA-N
XLogP4.97
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 3957452
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533049
3-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4796928
3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7857006
3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one
CID 9408090
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3880310
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3935912
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533078
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 4802315

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one (CID 3462094) is 3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one is CCOc1ccc(OCCSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one?
The InChIKey is QXUQKELLRRNODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-4-32-19-10-12-20(13-11-19)33-15-16-34-26-27-22-8-6-5-7-21(22)25(29)28(26)18-9-14-23(30-2)24(17-18)31-3/h5-14,17H,4,15-16H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one?
3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one has a molecular weight of 478.57 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 3462094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).