2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione

C17H12N2O2S — CID 170375521

IUPAC2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione
SMILES[H]/N=C/c1ccc(C#CCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C17H12N2O2S/c18-11-13-9-8-12(22-13)5-3-4-10-19-16(20)14-6-1-2-7-15(14)17(19)21/h1-2,6-9,11,18H,4,10H2/b18-11+
InChIKeyHIKFGEWSKWKRDR-WOJGMQOQSA-N
MW308.36 g/mol
LogP2.78
Rot. Bonds3

About 2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione

2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione (PubChem CID 170375521) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione
PubChem CID170375521
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione
SMILES[H]/N=C/c1ccc(C#CCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C17H12N2O2S/c18-11-13-9-8-12(22-13)5-3-4-10-19-16(20)14-6-1-2-7-15(14)17(19)21/h1-2,6-9,11,18H,4,10H2/b18-11+
InChIKeyHIKFGEWSKWKRDR-WOJGMQOQSA-N
XLogP2.78
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione (CID 170375521) is 2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione is [H]/N=C/c1ccc(C#CCCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione?
The InChIKey is HIKFGEWSKWKRDR-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H12N2O2S/c18-11-13-9-8-12(22-13)5-3-4-10-19-16(20)14-6-1-2-7-15(14)17(19)21/h1-2,6-9,11,18H,4,10H2/b18-11+.
What are the key properties of 2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione?
2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione has a molecular weight of 308.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 170375521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).