2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile

C19H13N3OS — CID 682310

IUPAC2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2cccnc2)nc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H13N3OS/c20-11-15-8-9-17(16-7-4-10-21-12-16)22-19(15)24-13-18(23)14-5-2-1-3-6-14/h1-10,12H,13H2
InChIKeySUBGGUVOVGEKJY-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.99
Rot. Bonds5

About 2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile

2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile (PubChem CID 682310) has the molecular formula C19H13N3OS and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile
PubChem CID682310
Molecular FormulaC19H13N3OS
Molecular Weight331.40 g/mol
Exact Mass331.08
IUPAC Name2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2cccnc2)nc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H13N3OS/c20-11-15-8-9-17(16-7-4-10-21-12-16)22-19(15)24-13-18(23)14-5-2-1-3-6-14/h1-10,12H,13H2
InChIKeySUBGGUVOVGEKJY-UHFFFAOYSA-N
XLogP3.99
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-phenacylsulfanyl-6-pyridin-3-ylpyridine-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-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile?
The IUPAC name of 2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile (CID 682310) is 2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile is N#Cc1ccc(-c2cccnc2)nc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile?
The InChIKey is SUBGGUVOVGEKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3OS/c20-11-15-8-9-17(16-7-4-10-21-12-16)22-19(15)24-13-18(23)14-5-2-1-3-6-14/h1-10,12H,13H2.
What are the key properties of 2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile?
2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile has a molecular weight of 331.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile is sourced from PubChem (CID 682310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).