2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C17H17N3S — CID 652153

IUPAC2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIInChI=1S/C17H17N3S/c18-9-10-21-17-14(11-19)16(12-5-2-1-3-6-12)13-7-4-8-15(13)20-17/h1-2,12H,3-8,10H2
InChIKeySWACGRXYUNHHOO-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.88
Rot. Bonds3

About 2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 652153) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID652153
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIInChI=1S/C17H17N3S/c18-9-10-21-17-14(11-19)16(12-5-2-1-3-6-12)13-7-4-8-15(13)20-17/h1-2,12H,3-8,10H2
InChIKeySWACGRXYUNHHOO-UHFFFAOYSA-N
XLogP3.88
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 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-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 652153) is 2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2.
What is the InChIKey of 2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is SWACGRXYUNHHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c18-9-10-21-17-14(11-19)16(12-5-2-1-3-6-12)13-7-4-8-15(13)20-17/h1-2,12H,3-8,10H2.
What are the key properties of 2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 295.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 652153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).