2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide

C21H24N2O6S — CID 3324592

IUPAC2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide
SMILESCOc1ccc(C(C2=C(O)OC3(CCCCC3)OC2=O)C(C#N)C(N)=S)cc1OC
InChIInChI=1S/C21H24N2O6S/c1-26-14-7-6-12(10-15(14)27-2)16(13(11-22)18(23)30)17-19(24)28-21(29-20(17)25)8-4-3-5-9-21/h6-7,10,13,16,24H,3-5,8-9H2,1-2H3,(H2,23,30)
InChIKeyBIXHIFPCNCPTHS-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.22
Rot. Bonds6

About 2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide

2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide (PubChem CID 3324592) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide
PubChem CID3324592
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide
SMILESCOc1ccc(C(C2=C(O)OC3(CCCCC3)OC2=O)C(C#N)C(N)=S)cc1OC
InChIInChI=1S/C21H24N2O6S/c1-26-14-7-6-12(10-15(14)27-2)16(13(11-22)18(23)30)17-19(24)28-21(29-20(17)25)8-4-3-5-9-21/h6-7,10,13,16,24H,3-5,8-9H2,1-2H3,(H2,23,30)
InChIKeyBIXHIFPCNCPTHS-UHFFFAOYSA-N
XLogP3.22
TPSA124.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 4043078
8-[(3-hydroxy-4-methoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 4526453
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 103163888
(3,4-dimethoxyphenyl)-(1-methoxycycloheptyl)methanol
CID 116755791
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 62214068
(2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile
CID 6942926
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 15207830
2-(3,4-dimethoxyphenyl)-2-(3-oxo-2-phenyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetamide
CID 90684855
3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 106687432

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide?
The IUPAC name of 2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide (CID 3324592) is 2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide.
What is the SMILES notation for 2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide?
The canonical SMILES for 2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide is COc1ccc(C(C2=C(O)OC3(CCCCC3)OC2=O)C(C#N)C(N)=S)cc1OC.
What is the InChIKey of 2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide?
The InChIKey is BIXHIFPCNCPTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-26-14-7-6-12(10-15(14)27-2)16(13(11-22)18(23)30)17-19(24)28-21(29-20(17)25)8-4-3-5-9-21/h6-7,10,13,16,24H,3-5,8-9H2,1-2H3,(H2,23,30).
What are the key properties of 2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide?
2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide has a molecular weight of 432.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide is sourced from PubChem (CID 3324592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).