methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate

C12H12N2O4S — CID 2805193

IUPACmethyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H12N2O4S/c1-3-18-11(15)8(6-13)7-14-9-4-5-19-10(9)12(16)17-2/h4-5,7,14H,3H2,1-2H3/b8-7+
InChIKeyMZJUSRPQPFTAAE-BQYQJAHWSA-N
MW280.31 g/mol
LogP1.92
Rot. Bonds5

About methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate

methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate (PubChem CID 2805193) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate
PubChem CID2805193
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Namemethyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H12N2O4S/c1-3-18-11(15)8(6-13)7-14-9-4-5-19-10(9)12(16)17-2/h4-5,7,14H,3H2,1-2H3/b8-7+
InChIKeyMZJUSRPQPFTAAE-BQYQJAHWSA-N
XLogP1.92
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

Thiophene-2-carboxylic acid, 3-(2-tert-butylsulfonyl-2-cyanoethenylamino)-, methyl ester
CID 2820262
Methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate
CID 2808356
Methyl 3-(5-cyano-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)thiophene-2-carboxylate
CID 2822131
Methyl 3-[(propylcarbamoyl)amino]thiophene-2-carboxylate
CID 16189699
Methyl 3-((tert-butoxycarbonyl)amino)thiophene-2-carboxylate
CID 18925408
2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester
CID 5885161
Methyl 3-(formylamino)-2-thiophenecarboxylate
CID 2777636
Ethyl 3-[(2-acetyl-3-thienyl)amino]-2-cyanoacrylate
CID 2807586
Methyl 3-acetamidothiophene-2-carboxylate
CID 729216
CID 3707121
CID 3707121
Methyl 3-{[(2-cyanoethyl)(methyl)carbamothioyl]amino}thiophene-2-carboxylate
CID 6621341
Methyl 3-((ethoxycarbonyl)amino)thiophene-2-carboxylate
CID 840181

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate (CID 2805193) is methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate is CCOC(=O)/C(C#N)=C/Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate?
The InChIKey is MZJUSRPQPFTAAE-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-3-18-11(15)8(6-13)7-14-9-4-5-19-10(9)12(16)17-2/h4-5,7,14H,3H2,1-2H3/b8-7+.
What are the key properties of methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate?
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate has a molecular weight of 280.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2805193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).