5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde

C21H26N4O2S — CID 143512506

IUPAC5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde
SMILESCCc1ccc(CNC)c(C=O)c1.NCc1cc(C#CC2NCNC2=O)cs1
InChIInChI=1S/C11H15NO.C10H11N3OS/c1-3-9-4-5-10(7-12-2)11(6-9)8-13;11-4-8-3-7(5-15-8)1-2-9-10(14)13-6-12-9/h4-6,8,12H,3,7H2,1-2H3;3,5,9,12H,4,6,11H2,(H,13,14)
InChIKeyMJBYBOZQXCOIHJ-UHFFFAOYSA-N
MW398.53 g/mol
LogP1.38
Rot. Bonds5

About 5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde

5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde (PubChem CID 143512506) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde.

Molecular Properties

Compound Name5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde
PubChem CID143512506
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde
SMILESCCc1ccc(CNC)c(C=O)c1.NCc1cc(C#CC2NCNC2=O)cs1
InChIInChI=1S/C11H15NO.C10H11N3OS/c1-3-9-4-5-10(7-12-2)11(6-9)8-13;11-4-8-3-7(5-15-8)1-2-9-10(14)13-6-12-9/h4-6,8,12H,3,7H2,1-2H3;3,5,9,12H,4,6,11H2,(H,13,14)
InChIKeyMJBYBOZQXCOIHJ-UHFFFAOYSA-N
XLogP1.38
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde?
The IUPAC name of 5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde (CID 143512506) is 5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde.
What is the SMILES notation for 5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde?
The canonical SMILES for 5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde is CCc1ccc(CNC)c(C=O)c1.NCc1cc(C#CC2NCNC2=O)cs1.
What is the InChIKey of 5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde?
The InChIKey is MJBYBOZQXCOIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C10H11N3OS/c1-3-9-4-5-10(7-12-2)11(6-9)8-13;11-4-8-3-7(5-15-8)1-2-9-10(14)13-6-12-9/h4-6,8,12H,3,7H2,1-2H3;3,5,9,12H,4,6,11H2,(H,13,14).
What are the key properties of 5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde?
5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde has a molecular weight of 398.53 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]imidazolidin-4-one;5-ethyl-2-(methylaminomethyl)benzaldehyde is sourced from PubChem (CID 143512506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).