ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate

C14H19NO3S — CID 733795

IUPACethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C=C(C)C
InChIInChI=1S/C14H19NO3S/c1-5-10-8-11(14(17)18-6-2)13(19-10)15-12(16)7-9(3)4/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyLWPWMGVJVFETDI-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.39
Rot. Bonds5

About ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate

ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate (PubChem CID 733795) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
PubChem CID733795
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C=C(C)C
InChIInChI=1S/C14H19NO3S/c1-5-10-8-11(14(17)18-6-2)13(19-10)15-12(16)7-9(3)4/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyLWPWMGVJVFETDI-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate (CID 733795) is ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)C=C(C)C.
What is the InChIKey of ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate?
The InChIKey is LWPWMGVJVFETDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-5-10-8-11(14(17)18-6-2)13(19-10)15-12(16)7-9(3)4/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate?
ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 733795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).