3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one

C10H9NO2S — CID 74005764

IUPAC3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one
SMILES[C-]#[N+]C(=COCC)C(=O)c1cccs1
InChIInChI=1S/C10H9NO2S/c1-3-13-7-8(11-2)10(12)9-5-4-6-14-9/h4-7H,3H2,1H3
InChIKeyCKFPTWKOJGZCPG-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.73
Rot. Bonds4

About 3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one

3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 74005764) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one
PubChem CID74005764
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one
SMILES[C-]#[N+]C(=COCC)C(=O)c1cccs1
InChIInChI=1S/C10H9NO2S/c1-3-13-7-8(11-2)10(12)9-5-4-6-14-9/h4-7H,3H2,1H3
InChIKeyCKFPTWKOJGZCPG-UHFFFAOYSA-N
XLogP2.73
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-ethoxy-1-thiophen-2-ylprop-2-en-1-one
CID 15669497
ethyl formate;2-(1-phenylethenyl)thiophene
CID 143321952
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
2-ethoxy-1-thiophen-2-ylethanone
CID 43799570
N-ethylthiophene-2-carboximidoyl isocyanide
CID 20728939
tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate
CID 88855019
1-thiophen-2-ylpropan-1-one
CID 26179
N,N-diethylthiophene-2-carboxamide
CID 962897
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one
CID 131801030
CID 69259223
CID 69259223
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one (CID 74005764) is 3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one is [C-]#[N+]C(=COCC)C(=O)c1cccs1.
What is the InChIKey of 3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is CKFPTWKOJGZCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-3-13-7-8(11-2)10(12)9-5-4-6-14-9/h4-7H,3H2,1H3.
What are the key properties of 3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one?
3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 207.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-isocyano-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 74005764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).