[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

C19H18N2O5S — CID 2343331

IUPAC[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C19H18N2O5S/c1-24-8-7-21-18(22)14(12-20)10-13-5-6-15(16(11-13)25-2)26-19(23)17-4-3-9-27-17/h3-6,9-11H,7-8H2,1-2H3,(H,21,22)/b14-10+
InChIKeyPRPHVFXLAHOFHO-GXDHUFHOSA-N
MW386.43 g/mol
LogP2.65
Rot. Bonds8

About [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 2343331) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID2343331
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C19H18N2O5S/c1-24-8-7-21-18(22)14(12-20)10-13-5-6-15(16(11-13)25-2)26-19(23)17-4-3-9-27-17/h3-6,9-11H,7-8H2,1-2H3,(H,21,22)/b14-10+
InChIKeyPRPHVFXLAHOFHO-GXDHUFHOSA-N
XLogP2.65
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 2343331) is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cccs2)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is PRPHVFXLAHOFHO-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-24-8-7-21-18(22)14(12-20)10-13-5-6-15(16(11-13)25-2)26-19(23)17-4-3-9-27-17/h3-6,9-11H,7-8H2,1-2H3,(H,21,22)/b14-10+.
What are the key properties of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2343331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).