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

C16H19N3O4S — CID 139080038

IUPACdiethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(N)sc(/N=C/c2cccn2C)c1C(=O)OCC
InChIInChI=1S/C16H19N3O4S/c1-4-22-15(20)11-12(16(21)23-5-2)14(24-13(11)17)18-9-10-7-6-8-19(10)3/h6-9H,4-5,17H2,1-3H3/b18-9+
InChIKeyCSAAOFKROAQCQU-GIJQJNRQSA-N
MW349.41 g/mol
LogP2.77
Rot. Bonds6

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

diethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate (PubChem CID 139080038) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is diethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
PubChem CID139080038
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Namediethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(N)sc(/N=C/c2cccn2C)c1C(=O)OCC
InChIInChI=1S/C16H19N3O4S/c1-4-22-15(20)11-12(16(21)23-5-2)14(24-13(11)17)18-9-10-7-6-8-19(10)3/h6-9H,4-5,17H2,1-3H3/b18-9+
InChIKeyCSAAOFKROAQCQU-GIJQJNRQSA-N
XLogP2.77
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate (CID 139080038) is diethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(N)sc(/N=C/c2cccn2C)c1C(=O)OCC.
What is the InChIKey of diethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The InChIKey is CSAAOFKROAQCQU-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-4-22-15(20)11-12(16(21)23-5-2)14(24-13(11)17)18-9-10-7-6-8-19(10)3/h6-9H,4-5,17H2,1-3H3/b18-9+.
What are the key properties of diethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
diethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate has a molecular weight of 349.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-5-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 139080038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).