diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate

C21H21N3O5S — CID 139090669

IUPACdiethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2ccco2)sc(/N=C/c2cccn2C)c1C(=O)OCC
InChIInChI=1S/C21H21N3O5S/c1-4-27-20(25)16-17(21(26)28-5-2)19(23-13-15-9-7-11-29-15)30-18(16)22-12-14-8-6-10-24(14)3/h6-13H,4-5H2,1-3H3/b22-12+,23-13+
InChIKeyLSHBMOPQMMQGTL-FWSOMWAYSA-N
MW427.48 g/mol
LogP4.53
Rot. Bonds8

About diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate

diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate (PubChem CID 139090669) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
PubChem CID139090669
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namediethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2ccco2)sc(/N=C/c2cccn2C)c1C(=O)OCC
InChIInChI=1S/C21H21N3O5S/c1-4-27-20(25)16-17(21(26)28-5-2)19(23-13-15-9-7-11-29-15)30-18(16)22-12-14-8-6-10-24(14)3/h6-13H,4-5H2,1-3H3/b22-12+,23-13+
InChIKeyLSHBMOPQMMQGTL-FWSOMWAYSA-N
XLogP4.53
TPSA95.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-[(1-methyl-1h-pyrrol-2-yl)methyleneamino]-5-(2-thienylmethyleneamino)thiophene-3,4-dica rboxylate
CID 129822308
Diethyl 2-[(1-methyl-1H-pyrrol-2-yl)methyleneamino]-5-(2-thienylmethyleneamino)thiophene-3,4-dicarboxylate
CID 139074574
Diethyl 2-amino-5-[(e)-(1-methyl-1h-pyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
CID 139080038
diethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
CID 139197755
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2121310
2,5-dimethyl-N-((1-methyl-1H-pyrrol-2-yl)methyl)-N-(thiophen-2-ylmethyl)furan-3-carboxamide
CID 49676593
(E)-3-(furan-2-yl)-N-((1-methyl-1H-pyrrol-2-yl)methyl)-N-(thiophen-2-ylmethyl)acrylamide
CID 49754157
[3-[(E)-2-(furan-2-yl)ethenyl]-2-methylpyrrol-1-yl]-thiophen-2-ylmethanone
CID 143924423
2,3-Dimethylfuran;1,2-dimethylpyrrole;2,3-dimethylthiophene;methane;1,2,3-trimethylpyrrole
CID 157530430
2,3-Dimethylfuran;1,2-dimethylpyrrole;2,3-dimethylthiophene;1,2,3-trimethylpyrrole
CID 158805589
2,3-Dimethylfuran;1,2-dimethylpyrrole;2,3-dimethylthiophene;methane;1,2,3-trimethylpyrrole
CID 159975456
[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5106552

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate (CID 139090669) is diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(/N=C/c2ccco2)sc(/N=C/c2cccn2C)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The InChIKey is LSHBMOPQMMQGTL-FWSOMWAYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-4-27-20(25)16-17(21(26)28-5-2)19(23-13-15-9-7-11-29-15)30-18(16)22-12-14-8-6-10-24(14)3/h6-13H,4-5H2,1-3H3/b22-12+,23-13+.
What are the key properties of diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate has a molecular weight of 427.48 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-furan-2-ylmethylideneamino]-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 139090669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).