5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde

C11H11NOS — CID 142128630

IUPAC5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde
SMILESC=C/N=C/C(=C\C)c1ccc(C=O)s1
InChIInChI=1S/C11H11NOS/c1-3-9(7-12-4-2)11-6-5-10(8-13)14-11/h3-8H,2H2,1H3/b9-3+,12-7+
InChIKeyKZGVRKBQKJITKV-STPWQYGKSA-N
MW205.28 g/mol
LogP3.18
Rot. Bonds4

About 5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde

5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde (PubChem CID 142128630) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde
PubChem CID142128630
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde
SMILESC=C/N=C/C(=C\C)c1ccc(C=O)s1
InChIInChI=1S/C11H11NOS/c1-3-9(7-12-4-2)11-6-5-10(8-13)14-11/h3-8H,2H2,1H3/b9-3+,12-7+
InChIKeyKZGVRKBQKJITKV-STPWQYGKSA-N
XLogP3.18
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde (CID 142128630) is 5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde is C=C/N=C/C(=C\C)c1ccc(C=O)s1.
What is the InChIKey of 5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde?
The InChIKey is KZGVRKBQKJITKV-STPWQYGKSA-N. The full InChI is InChI=1S/C11H11NOS/c1-3-9(7-12-4-2)11-6-5-10(8-13)14-11/h3-8H,2H2,1H3/b9-3+,12-7+.
What are the key properties of 5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde?
5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde has a molecular weight of 205.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-ethenyliminobut-2-en-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 142128630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).