4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile

C17H10Br2N2OS — CID 19656675

IUPAC4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1sc(-c2cc(-c3ccc(Br)cc3)[nH]c(=O)c2C#N)cc1Br
InChIInChI=1S/C17H10Br2N2OS/c1-9-14(19)7-16(23-9)12-6-15(21-17(22)13(12)8-20)10-2-4-11(18)5-3-10/h2-7H,1H3,(H,21,22)
InChIKeyAYUDELPHURZWAT-UHFFFAOYSA-N
MW450.16 g/mol
LogP5.48
Rot. Bonds2

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

4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 19656675) has the molecular formula C17H10Br2N2OS and a molecular weight of 450.16 g/mol. Its IUPAC name is 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID19656675
Molecular FormulaC17H10Br2N2OS
Molecular Weight450.16 g/mol
Exact Mass447.89
IUPAC Name4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1sc(-c2cc(-c3ccc(Br)cc3)[nH]c(=O)c2C#N)cc1Br
InChIInChI=1S/C17H10Br2N2OS/c1-9-14(19)7-16(23-9)12-6-15(21-17(22)13(12)8-20)10-2-4-11(18)5-3-10/h2-7H,1H3,(H,21,22)
InChIKeyAYUDELPHURZWAT-UHFFFAOYSA-N
XLogP5.48
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.16
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile (CID 19656675) is 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile is Cc1sc(-c2cc(-c3ccc(Br)cc3)[nH]c(=O)c2C#N)cc1Br.
What is the InChIKey of 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is AYUDELPHURZWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2N2OS/c1-9-14(19)7-16(23-9)12-6-15(21-17(22)13(12)8-20)10-2-4-11(18)5-3-10/h2-7H,1H3,(H,21,22).
What are the key properties of 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 450.16 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 19656675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).