4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate

C17H20BrNO3S — CID 142859148

IUPAC4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCCOC(=O)C1=CCC=C(CNC)C=C1.O=Cc1cc(Br)cs1
InChIInChI=1S/C12H17NO2.C5H3BrOS/c1-3-15-12(14)11-6-4-5-10(7-8-11)9-13-2;6-4-1-5(2-7)8-3-4/h5-8,13H,3-4,9H2,1-2H3;1-3H
InChIKeyWRBVMKKGDYSLHJ-UHFFFAOYSA-N
MW398.32 g/mol
LogP3.90
Rot. Bonds5

About 4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate

4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 142859148) has the molecular formula C17H20BrNO3S and a molecular weight of 398.32 g/mol. Its IUPAC name is 4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Name4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate
PubChem CID142859148
Molecular FormulaC17H20BrNO3S
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC Name4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCCOC(=O)C1=CCC=C(CNC)C=C1.O=Cc1cc(Br)cs1
InChIInChI=1S/C12H17NO2.C5H3BrOS/c1-3-15-12(14)11-6-4-5-10(7-8-11)9-13-2;6-4-1-5(2-7)8-3-4/h5-8,13H,3-4,9H2,1-2H3;1-3H
InChIKeyWRBVMKKGDYSLHJ-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of 4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate (CID 142859148) is 4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for 4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for 4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate is CCOC(=O)C1=CCC=C(CNC)C=C1.O=Cc1cc(Br)cs1.
What is the InChIKey of 4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is WRBVMKKGDYSLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C5H3BrOS/c1-3-15-12(14)11-6-4-5-10(7-8-11)9-13-2;6-4-1-5(2-7)8-3-4/h5-8,13H,3-4,9H2,1-2H3;1-3H.
What are the key properties of 4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate?
4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 398.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromothiophene-2-carbaldehyde;ethyl 5-(methylaminomethyl)cyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 142859148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).