diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate

C24H26N2O6S — CID 177451460

IUPACdiethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2cc(C)c(C)o2)sc(/N=C/c2cc(C)c(C)o2)c1C(=O)OCC
InChIInChI=1S/C24H26N2O6S/c1-7-29-23(27)19-20(24(28)30-8-2)22(26-12-18-10-14(4)16(6)32-18)33-21(19)25-11-17-9-13(3)15(5)31-17/h9-12H,7-8H2,1-6H3/b25-11+,26-12+
InChIKeyRZZVVDCKOUXLDZ-KOZSXFMUSA-N
MW470.55 g/mol
LogP6.02
Rot. Bonds8

About diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate

diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate (PubChem CID 177451460) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
PubChem CID177451460
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Namediethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2cc(C)c(C)o2)sc(/N=C/c2cc(C)c(C)o2)c1C(=O)OCC
InChIInChI=1S/C24H26N2O6S/c1-7-29-23(27)19-20(24(28)30-8-2)22(26-12-18-10-14(4)16(6)32-18)33-21(19)25-11-17-9-13(3)15(5)31-17/h9-12H,7-8H2,1-6H3/b25-11+,26-12+
InChIKeyRZZVVDCKOUXLDZ-KOZSXFMUSA-N
XLogP6.02
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 56.02
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)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate (CID 177451460) is diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(/N=C/c2cc(C)c(C)o2)sc(/N=C/c2cc(C)c(C)o2)c1C(=O)OCC.
What is the InChIKey of diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The InChIKey is RZZVVDCKOUXLDZ-KOZSXFMUSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-7-29-23(27)19-20(24(28)30-8-2)22(26-12-18-10-14(4)16(6)32-18)33-21(19)25-11-17-9-13(3)15(5)31-17/h9-12H,7-8H2,1-6H3/b25-11+,26-12+.
What are the key properties of diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate has a molecular weight of 470.55 g/mol, XLogP of 6.02, 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)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 177451460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).