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

C22H24N4O4S — CID 139197755

IUPACdiethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2cccn2C)sc(/N=C/c2cccn2C)c1C(=O)OCC
InChIInChI=1S/C22H24N4O4S/c1-5-29-21(27)17-18(22(28)30-6-2)20(24-14-16-10-8-12-26(16)4)31-19(17)23-13-15-9-7-11-25(15)3/h7-14H,5-6H2,1-4H3/b23-13+,24-14+
InChIKeyROIBXQIXTYVWKR-RNIAWFEPSA-N
MW440.53 g/mol
LogP4.28
Rot. Bonds8

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

diethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate (PubChem CID 139197755) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is diethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
PubChem CID139197755
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Namediethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2cccn2C)sc(/N=C/c2cccn2C)c1C(=O)OCC
InChIInChI=1S/C22H24N4O4S/c1-5-29-21(27)17-18(22(28)30-6-2)20(24-14-16-10-8-12-26(16)4)31-19(17)23-13-15-9-7-11-25(15)3/h7-14H,5-6H2,1-4H3/b23-13+,24-14+
InChIKeyROIBXQIXTYVWKR-RNIAWFEPSA-N
XLogP4.28
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.28
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)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate (CID 139197755) is diethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(/N=C/c2cccn2C)sc(/N=C/c2cccn2C)c1C(=O)OCC.
What is the InChIKey of diethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The InChIKey is ROIBXQIXTYVWKR-RNIAWFEPSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-5-29-21(27)17-18(22(28)30-6-2)20(24-14-16-10-8-12-26(16)4)31-19(17)23-13-15-9-7-11-25(15)3/h7-14H,5-6H2,1-4H3/b23-13+,24-14+.
What are the key properties of diethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
diethyl 2,5-bis[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate has a molecular weight of 440.53 g/mol, XLogP of 4.28, 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)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 139197755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).