6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one

C21H21ClN2O3S — CID 7358885

IUPAC6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCCOc2ccc(OCC)cc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H21ClN2O3S/c1-3-11-24-20(25)18-14-15(22)5-10-19(18)23-21(24)28-13-12-27-17-8-6-16(7-9-17)26-4-2/h3,5-10,14H,1,4,11-13H2,2H3
InChIKeyADINJERMYAHJTB-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.81
Rot. Bonds9

About 6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one

6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 7358885) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID7358885
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCCOc2ccc(OCC)cc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H21ClN2O3S/c1-3-11-24-20(25)18-14-15(22)5-10-19(18)23-21(24)28-13-12-27-17-8-6-16(7-9-17)26-4-2/h3,5-10,14H,1,4,11-13H2,2H3
InChIKeyADINJERMYAHJTB-UHFFFAOYSA-N
XLogP4.81
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691773
butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 55307983
6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 4819889
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile
CID 2487836
methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691774
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclooctylacetamide
CID 2487939
2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one
CID 132516723
6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2488009
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 7358885) is 6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCCOc2ccc(OCC)cc2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is ADINJERMYAHJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-3-11-24-20(25)18-14-15(22)5-10-19(18)23-21(24)28-13-12-27-17-8-6-16(7-9-17)26-4-2/h3,5-10,14H,1,4,11-13H2,2H3.
What are the key properties of 6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one?
6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 416.93 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 7358885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).