methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate

C9H7NO2S — CID 968615

IUPACmethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccs1
InChIInChI=1S/C9H7NO2S/c1-12-9(11)7(6-10)5-8-3-2-4-13-8/h2-5H,1H3/b7-5+
InChIKeyCBDSDTBRTIZHFD-FNORWQNLSA-N
MW193.23 g/mol
LogP1.83
Rot. Bonds2

About methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate

methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate (PubChem CID 968615) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
PubChem CID968615
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Namemethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccs1
InChIInChI=1S/C9H7NO2S/c1-12-9(11)7(6-10)5-8-3-2-4-13-8/h2-5H,1H3/b7-5+
InChIKeyCBDSDTBRTIZHFD-FNORWQNLSA-N
XLogP1.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-cyano-3-thiophen-2-ylprop-2-enoate
CID 76862668
(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride
CID 15335281
(E)-2-cyano-N-[(E)-methoxyiminomethyl]-3-thiophen-2-ylprop-2-enamide
CID 135541639
methyl (Z)-2-hydroxy-3-thiophen-2-ylprop-2-enoate
CID 52985524
methyl 2-methyl-3-thiophen-2-ylprop-2-enoate
CID 57285992
(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 10739641
dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate
CID 11107460
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
CID 67842842
methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 6159587
2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide
CID 135428328
2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 4504662

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate (CID 968615) is methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate is COC(=O)/C(C#N)=C/c1cccs1.
What is the InChIKey of methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
The InChIKey is CBDSDTBRTIZHFD-FNORWQNLSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-12-9(11)7(6-10)5-8-3-2-4-13-8/h2-5H,1H3/b7-5+.
What are the key properties of methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate?
methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate has a molecular weight of 193.23 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 968615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).