diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate

C20H18N2O6S — CID 139074499

IUPACdiethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2ccco2)sc(/N=C/c2ccco2)c1C(=O)OCC
InChIInChI=1S/C20H18N2O6S/c1-3-25-19(23)15-16(20(24)26-4-2)18(22-12-14-8-6-10-28-14)29-17(15)21-11-13-7-5-9-27-13/h5-12H,3-4H2,1-2H3/b21-11+,22-12+
InChIKeyVHTRWPPVTNSINB-XHQRYOPUSA-N
MW414.44 g/mol
LogP4.79
Rot. Bonds8

About diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate

diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate (PubChem CID 139074499) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate
PubChem CID139074499
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Namediethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2ccco2)sc(/N=C/c2ccco2)c1C(=O)OCC
InChIInChI=1S/C20H18N2O6S/c1-3-25-19(23)15-16(20(24)26-4-2)18(22-12-14-8-6-10-28-14)29-17(15)21-11-13-7-5-9-27-13/h5-12H,3-4H2,1-2H3/b21-11+,22-12+
InChIKeyVHTRWPPVTNSINB-XHQRYOPUSA-N
XLogP4.79
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate (CID 139074499) is diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(/N=C/c2ccco2)sc(/N=C/c2ccco2)c1C(=O)OCC.
What is the InChIKey of diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate?
The InChIKey is VHTRWPPVTNSINB-XHQRYOPUSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-3-25-19(23)15-16(20(24)26-4-2)18(22-12-14-8-6-10-28-14)29-17(15)21-11-13-7-5-9-27-13/h5-12H,3-4H2,1-2H3/b21-11+,22-12+.
What are the key properties of diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate?
diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate has a molecular weight of 414.44 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 139074499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).