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

C20H13N3OS — CID 2369894

IUPACN-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide
SMILESN#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccs2)cc1
InChIInChI=1S/C20H13N3OS/c21-12-14-7-9-16(10-8-14)23-13-15-4-1-2-5-17(15)19(23)22-20(24)18-6-3-11-25-18/h1-11H,13H2/b22-19+
InChIKeyLKJQCSGJUPWUBT-ZBJSNUHESA-N
MW343.41 g/mol
LogP4.23
Rot. Bonds2

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

N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide (PubChem CID 2369894) has the molecular formula C20H13N3OS and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide
PubChem CID2369894
Molecular FormulaC20H13N3OS
Molecular Weight343.41 g/mol
Exact Mass343.08
IUPAC NameN-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide
SMILESN#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccs2)cc1
InChIInChI=1S/C20H13N3OS/c21-12-14-7-9-16(10-8-14)23-13-15-4-1-2-5-17(15)19(23)22-20(24)18-6-3-11-25-18/h1-11H,13H2/b22-19+
InChIKeyLKJQCSGJUPWUBT-ZBJSNUHESA-N
XLogP4.23
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(4-cyanophenyl)-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-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide (CID 2369894) is N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide is N#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide?
The InChIKey is LKJQCSGJUPWUBT-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H13N3OS/c21-12-14-7-9-16(10-8-14)23-13-15-4-1-2-5-17(15)19(23)22-20(24)18-6-3-11-25-18/h1-11H,13H2/b22-19+.
What are the key properties of N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide?
N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide is sourced from PubChem (CID 2369894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).