ethyl 5-imino-4-methylidenethiophene-2-carboxylate

C8H9NO2S — CID 142344469

IUPACethyl 5-imino-4-methylidenethiophene-2-carboxylate
SMILES[H]/N=C1\SC(C(=O)OCC)=CC1=C
InChIInChI=1S/C8H9NO2S/c1-3-11-8(10)6-4-5(2)7(9)12-6/h4,9H,2-3H2,1H3/b9-7-
InChIKeySJNQLYHDAUISCL-CLFYSBASSA-N
MW183.23 g/mol
LogP1.71
Rot. Bonds2

About ethyl 5-imino-4-methylidenethiophene-2-carboxylate

ethyl 5-imino-4-methylidenethiophene-2-carboxylate (PubChem CID 142344469) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is ethyl 5-imino-4-methylidenethiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-imino-4-methylidenethiophene-2-carboxylate
PubChem CID142344469
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Nameethyl 5-imino-4-methylidenethiophene-2-carboxylate
SMILES[H]/N=C1\SC(C(=O)OCC)=CC1=C
InChIInChI=1S/C8H9NO2S/c1-3-11-8(10)6-4-5(2)7(9)12-6/h4,9H,2-3H2,1H3/b9-7-
InChIKeySJNQLYHDAUISCL-CLFYSBASSA-N
XLogP1.71
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-(2-ethoxy-2-oxoethanimidoyl)-1,3-thiazole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-imino-4-methylidenethiophene-2-carboxylate?
The IUPAC name of ethyl 5-imino-4-methylidenethiophene-2-carboxylate (CID 142344469) is ethyl 5-imino-4-methylidenethiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-imino-4-methylidenethiophene-2-carboxylate?
The canonical SMILES for ethyl 5-imino-4-methylidenethiophene-2-carboxylate is [H]/N=C1\SC(C(=O)OCC)=CC1=C.
What is the InChIKey of ethyl 5-imino-4-methylidenethiophene-2-carboxylate?
The InChIKey is SJNQLYHDAUISCL-CLFYSBASSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-3-11-8(10)6-4-5(2)7(9)12-6/h4,9H,2-3H2,1H3/b9-7-.
What are the key properties of ethyl 5-imino-4-methylidenethiophene-2-carboxylate?
ethyl 5-imino-4-methylidenethiophene-2-carboxylate has a molecular weight of 183.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-imino-4-methylidenethiophene-2-carboxylate is sourced from PubChem (CID 142344469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).