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

C12H12N2O4S — CID 3707121

IUPACmethyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)C(C#N)=CNc1ccsc1C(=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
InChIKeyMZJUSRPQPFTAAE-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.92
Rot. Bonds5

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

methyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate (PubChem CID 3707121) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate
PubChem CID3707121
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Namemethyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)C(C#N)=CNc1ccsc1C(=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
InChIKeyMZJUSRPQPFTAAE-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate (CID 3707121) is methyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate is CCOC(=O)C(C#N)=CNc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate?
The InChIKey is MZJUSRPQPFTAAE-UHFFFAOYSA-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.
What are the key properties of methyl 3-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate?
methyl 3-[(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-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 3707121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).