3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one

C20H22N2O3S — CID 1157595

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one
SMILESCCSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N2O3S/c1-4-26-20-21-16-8-6-5-7-15(16)19(23)22(20)12-11-14-9-10-17(24-2)18(13-14)25-3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyCAQVTUKAUUEZNY-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.77
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one (PubChem CID 1157595) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one
PubChem CID1157595
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one
SMILESCCSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N2O3S/c1-4-26-20-21-16-8-6-5-7-15(16)19(23)22(20)12-11-14-9-10-17(24-2)18(13-14)25-3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyCAQVTUKAUUEZNY-UHFFFAOYSA-N
XLogP3.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-3H-quinazolin-4-one
CID 135484663
Ethyl 2-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-hydroquinazolin-2-ylthio}ace tate
CID 1071945
3-Ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2105619
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 2112675
Sodium {3-[2-(4-methoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanide
CID 3773368
7-(1,3-benzodioxol-5-ylmethyl)-6-{[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thio}[1,3]dioxolo[4,5-g]quinazolin-8(7H)-one
CID 3236102
N-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3538174
Smr000111404
CID 135449239
3-(3,4-Dimethoxy-benzylidene)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 5384829
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-(3-methoxy-phenyl)-acetamide
CID 1071918
N,N-diethyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1073127
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 1085339

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one (CID 1157595) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one is CCSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one?
The InChIKey is CAQVTUKAUUEZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-4-26-20-21-16-8-6-5-7-15(16)19(23)22(20)12-11-14-9-10-17(24-2)18(13-14)25-3/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one has a molecular weight of 370.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylsulfanylquinazolin-4-one is sourced from PubChem (CID 1157595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).