4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile

C16H11BrN2OS2 — CID 19657074

IUPAC4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESCCc1sc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1Br
InChIInChI=1S/C16H11BrN2OS2/c1-2-13-11(17)7-15(22-13)9-6-12(14-4-3-5-21-14)19-16(20)10(9)8-18/h3-7H,2H2,1H3,(H,19,20)
InChIKeyHKYRGAZPRUIRIZ-UHFFFAOYSA-N
MW391.32 g/mol
LogP5.03
Rot. Bonds3

About 4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile

4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile (PubChem CID 19657074) has the molecular formula C16H11BrN2OS2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
PubChem CID19657074
Molecular FormulaC16H11BrN2OS2
Molecular Weight391.32 g/mol
Exact Mass389.95
IUPAC Name4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESCCc1sc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1Br
InChIInChI=1S/C16H11BrN2OS2/c1-2-13-11(17)7-15(22-13)9-6-12(14-4-3-5-21-14)19-16(20)10(9)8-18/h3-7H,2H2,1H3,(H,19,20)
InChIKeyHKYRGAZPRUIRIZ-UHFFFAOYSA-N
XLogP5.03
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.32
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile (CID 19657074) is 4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile is CCc1sc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1Br.
What is the InChIKey of 4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The InChIKey is HKYRGAZPRUIRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2OS2/c1-2-13-11(17)7-15(22-13)9-6-12(14-4-3-5-21-14)19-16(20)10(9)8-18/h3-7H,2H2,1H3,(H,19,20).
What are the key properties of 4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile has a molecular weight of 391.32 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-ethylthiophen-2-yl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 19657074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).