methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate

C9H7NO3S — CID 16740606

IUPACmethyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C(=O)C(C#N)c1cccs1
InChIInChI=1S/C9H7NO3S/c1-13-9(12)8(11)6(5-10)7-3-2-4-14-7/h2-4,6H,1H3
InChIKeyDSTQAOALXQBPJB-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.10
Rot. Bonds3

About methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate

methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate (PubChem CID 16740606) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
PubChem CID16740606
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Namemethyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C(=O)C(C#N)c1cccs1
InChIInChI=1S/C9H7NO3S/c1-13-9(12)8(11)6(5-10)7-3-2-4-14-7/h2-4,6H,1H3
InChIKeyDSTQAOALXQBPJB-UHFFFAOYSA-N
XLogP1.10
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
methyl 2-oxo-2-(1-thiophen-2-ylethylamino)acetate
CID 112616741
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
2-cyano-2-phenyl-N-(1-thiophen-2-ylethyl)acetamide
CID 55129156
3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 55079083
methyl 2-thiophen-2-ylpropanoate
CID 12819459
3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 116628765
3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79749228
methyl 2-chloro-2-thiophen-2-ylacetate
CID 60704267
methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile
CID 80745173
N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide
CID 54964386

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate (CID 16740606) is methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate is COC(=O)C(=O)C(C#N)c1cccs1.
What is the InChIKey of methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate?
The InChIKey is DSTQAOALXQBPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c1-13-9(12)8(11)6(5-10)7-3-2-4-14-7/h2-4,6H,1H3.
What are the key properties of methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate?
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate has a molecular weight of 209.23 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 16740606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).