2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile

C15H11BrN2OS — CID 854216

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(SCC(=O)c2ccc(Br)cc2)c1C#N
InChIInChI=1S/C15H11BrN2OS/c1-10-6-7-18-15(13(10)8-17)20-9-14(19)11-2-4-12(16)5-3-11/h2-7H,9H2,1H3
InChIKeyUVUOCBBYYXDFOU-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.00
Rot. Bonds4

About 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile (PubChem CID 854216) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile
PubChem CID854216
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(SCC(=O)c2ccc(Br)cc2)c1C#N
InChIInChI=1S/C15H11BrN2OS/c1-10-6-7-18-15(13(10)8-17)20-9-14(19)11-2-4-12(16)5-3-11/h2-7H,9H2,1H3
InChIKeyUVUOCBBYYXDFOU-UHFFFAOYSA-N
XLogP4.00
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-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-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile (CID 854216) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile is Cc1ccnc(SCC(=O)c2ccc(Br)cc2)c1C#N.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile?
The InChIKey is UVUOCBBYYXDFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c1-10-6-7-18-15(13(10)8-17)20-9-14(19)11-2-4-12(16)5-3-11/h2-7H,9H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile has a molecular weight of 347.24 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 854216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).