6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile

C16H9BrN2OS — CID 990428

IUPAC6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)cc(-c2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C16H9BrN2OS/c17-11-5-3-10(4-6-11)14-8-12(15-2-1-7-21-15)13(9-18)16(20)19-14/h1-8H,(H,19,20)
InChIKeyBYYLAVWFYQGAQT-UHFFFAOYSA-N
MW357.23 g/mol
LogP4.40
Rot. Bonds2

About 6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile

6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile (PubChem CID 990428) has the molecular formula C16H9BrN2OS and a molecular weight of 357.23 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
PubChem CID990428
Molecular FormulaC16H9BrN2OS
Molecular Weight357.23 g/mol
Exact Mass355.96
IUPAC Name6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)cc(-c2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C16H9BrN2OS/c17-11-5-3-10(4-6-11)14-8-12(15-2-1-7-21-15)13(9-18)16(20)19-14/h1-8H,(H,19,20)
InChIKeyBYYLAVWFYQGAQT-UHFFFAOYSA-N
XLogP4.40
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile (CID 990428) is 6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile is N#Cc1c(-c2cccs2)cc(-c2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of 6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The InChIKey is BYYLAVWFYQGAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2OS/c17-11-5-3-10(4-6-11)14-8-12(15-2-1-7-21-15)13(9-18)16(20)19-14/h1-8H,(H,19,20).
What are the key properties of 6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile has a molecular weight of 357.23 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 990428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).