N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide

C21H16N2O2S — CID 2369891

IUPACN-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccs2)cc1
InChIInChI=1S/C21H16N2O2S/c1-14(24)15-8-10-17(11-9-15)23-13-16-5-2-3-6-18(16)20(23)22-21(25)19-7-4-12-26-19/h2-12H,13H2,1H3/b22-20+
InChIKeyIBZLXWNXPOWSHS-LSDHQDQOSA-N
MW360.44 g/mol
LogP4.56
Rot. Bonds3

About N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide

N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide (PubChem CID 2369891) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide
PubChem CID2369891
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC NameN-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccs2)cc1
InChIInChI=1S/C21H16N2O2S/c1-14(24)15-8-10-17(11-9-15)23-13-16-5-2-3-6-18(16)20(23)22-21(25)19-7-4-12-26-19/h2-12H,13H2,1H3/b22-20+
InChIKeyIBZLXWNXPOWSHS-LSDHQDQOSA-N
XLogP4.56
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide 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 N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide (CID 2369891) is N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide is CC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide?
The InChIKey is IBZLXWNXPOWSHS-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-14(24)15-8-10-17(11-9-15)23-13-16-5-2-3-6-18(16)20(23)22-21(25)19-7-4-12-26-19/h2-12H,13H2,1H3/b22-20+.
What are the key properties of N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide?
N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide is sourced from PubChem (CID 2369891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).