N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C18H17N3O3S — CID 4883851

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H17N3O3S/c19-9-10-25-15-8-4-3-7-14(15)20-16(22)11-21-17(23)12-5-1-2-6-13(12)18(21)24/h1-4,7-8,12-13H,5-6,10-11H2,(H,20,22)
InChIKeyNGGSXYPZTXIMTR-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.19
Rot. Bonds5

About N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 4883851) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID4883851
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H17N3O3S/c19-9-10-25-15-8-4-3-7-14(15)20-16(22)11-21-17(23)12-5-1-2-6-13(12)18(21)24/h1-4,7-8,12-13H,5-6,10-11H2,(H,20,22)
InChIKeyNGGSXYPZTXIMTR-UHFFFAOYSA-N
XLogP2.19
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide 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-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 4883851) is N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is N#CCSc1ccccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is NGGSXYPZTXIMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c19-9-10-25-15-8-4-3-7-14(15)20-16(22)11-21-17(23)12-5-1-2-6-13(12)18(21)24/h1-4,7-8,12-13H,5-6,10-11H2,(H,20,22).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 355.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 4883851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).