3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one

C25H24N2O2S — CID 7857006

IUPAC3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(SCCCc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H24N2O2S/c1-2-29-21-16-14-20(15-17-21)27-24(28)22-12-6-7-13-23(22)26-25(27)30-18-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-17H,2,8,11,18H2,1H3
InChIKeyZNCUEEPXXVSZHL-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.51
Rot. Bonds8

About 3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one

3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one (PubChem CID 7857006) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one
PubChem CID7857006
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(SCCCc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H24N2O2S/c1-2-29-21-16-14-20(15-17-21)27-24(28)22-12-6-7-13-23(22)26-25(27)30-18-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-17H,2,8,11,18H2,1H3
InChIKeyZNCUEEPXXVSZHL-UHFFFAOYSA-N
XLogP5.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 9360913
3-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 9360898
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 3462094
N-(4-ethoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23861407
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 3957452
3-(3,5-dimethoxyphenyl)-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365302
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
3-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147414
3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one (CID 7857006) is 3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one is CCOc1ccc(-n2c(SCCCc3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one?
The InChIKey is ZNCUEEPXXVSZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-2-29-21-16-14-20(15-17-21)27-24(28)22-12-6-7-13-23(22)26-25(27)30-18-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-17H,2,8,11,18H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one?
3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one has a molecular weight of 416.55 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 7857006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).