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

C21H21N3O4S2 — CID 139074574

IUPACdiethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2cccs2)sc(/N=C/c2cccn2C)c1C(=O)OCC
InChIInChI=1S/C21H21N3O4S2/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+
InChIKeyZDHQEIHSCBVUSG-FWSOMWAYSA-N
MW443.55 g/mol
LogP5.00
Rot. Bonds8

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

diethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate (PubChem CID 139074574) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is diethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate
PubChem CID139074574
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Namediethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2cccs2)sc(/N=C/c2cccn2C)c1C(=O)OCC
InChIInChI=1S/C21H21N3O4S2/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+
InChIKeyZDHQEIHSCBVUSG-FWSOMWAYSA-N
XLogP5.00
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.00
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-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate (CID 139074574) is diethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(/N=C/c2cccs2)sc(/N=C/c2cccn2C)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate?
The InChIKey is ZDHQEIHSCBVUSG-FWSOMWAYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/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)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate?
diethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate has a molecular weight of 443.55 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-[(E)-thiophen-2-ylmethylideneamino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 139074574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).